1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide

C144H138N10O11S2 — CID 158953090

IUPAC1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC(C)c2ccccc2)cc1C.Nc1ccc(-c2ccccc2)cc1C(=O)CCCc1ccccc1.Nc1ccccc1C(=O)CCCc1ccccc1.O=C(CCCc1c[nH]c2ccccc12)c1cncc(-c2cccs2)c1.O=C(CCCc1csc2cc(-c3ccccc3)ccc12)c1cccnc1.O=C(NCCc1ccccc1)c1ccc2c(c1)OCO2.O=C(NCCc1ccccc1)c1ccccc1.O=C(NCCc1ccccc1)c1cccnc1
InChIInChI=1S/C23H19NOS.C22H21NO.C21H18N2OS.C17H19NO2.C16H15NO3.C16H17NO.C15H15NO.C14H14N2O/c25-22(19-9-5-13-24-15-19)10-4-8-20-16-26-23-14-18(11-12-21(20)23)17-6-2-1-3-7-17;23-21-15-14-19(18-11-5-2-6-12-18)16-20(21)22(24)13-7-10-17-8-3-1-4-9-17;24-20(16-11-17(13-22-12-16)21-9-4-10-25-21)8-3-5-15-14-23-19-7-2-1-6-18(15)19;1-12-11-15(9-10-16(12)20-3)17(19)18-13(2)14-7-5-4-6-8-14;18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14;17-15-11-5-4-10-14(15)16(18)12-6-9-13-7-2-1-3-8-13;17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13;17-14(13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-3,5-7,9,11-16H,4,8,10H2;1-6,8-9,11-12,14-16H,7,10,13,23H2;1-2,4,6-7,9-14,23H,3,5,8H2;4-11,13H,1-3H3,(H,18,19);1-7,10H,8-9,11H2,(H,17,18);1-5,7-8,10-11H,6,9,12,17H2;1-10H,11-12H2,(H,16,17);1-7,9,11H,8,10H2,(H,16,17)
InChIKeyJLRFCUFCFDQWOQ-UHFFFAOYSA-N
MW2248.88 g/mol
LogP30.88
Rot. Bonds39

About 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide

1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide (PubChem CID 158953090) has the molecular formula C144H138N10O11S2 and a molecular weight of 2248.88 g/mol. Its IUPAC name is 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide
PubChem CID158953090
Molecular FormulaC144H138N10O11S2
Molecular Weight2248.88 g/mol
Exact Mass2247.00
IUPAC Name1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC(C)c2ccccc2)cc1C.Nc1ccc(-c2ccccc2)cc1C(=O)CCCc1ccccc1.Nc1ccccc1C(=O)CCCc1ccccc1.O=C(CCCc1c[nH]c2ccccc12)c1cncc(-c2cccs2)c1.O=C(CCCc1csc2cc(-c3ccccc3)ccc12)c1cccnc1.O=C(NCCc1ccccc1)c1ccc2c(c1)OCO2.O=C(NCCc1ccccc1)c1ccccc1.O=C(NCCc1ccccc1)c1cccnc1
InChIInChI=1S/C23H19NOS.C22H21NO.C21H18N2OS.C17H19NO2.C16H15NO3.C16H17NO.C15H15NO.C14H14N2O/c25-22(19-9-5-13-24-15-19)10-4-8-20-16-26-23-14-18(11-12-21(20)23)17-6-2-1-3-7-17;23-21-15-14-19(18-11-5-2-6-12-18)16-20(21)22(24)13-7-10-17-8-3-1-4-9-17;24-20(16-11-17(13-22-12-16)21-9-4-10-25-21)8-3-5-15-14-23-19-7-2-1-6-18(15)19;1-12-11-15(9-10-16(12)20-3)17(19)18-13(2)14-7-5-4-6-8-14;18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14;17-15-11-5-4-10-14(15)16(18)12-6-9-13-7-2-1-3-8-13;17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13;17-14(13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-3,5-7,9,11-16H,4,8,10H2;1-6,8-9,11-12,14-16H,7,10,13,23H2;1-2,4,6-7,9-14,23H,3,5,8H2;4-11,13H,1-3H3,(H,18,19);1-7,10H,8-9,11H2,(H,17,18);1-5,7-8,10-11H,6,9,12,17H2;1-10H,11-12H2,(H,16,17);1-7,9,11H,8,10H2,(H,16,17)
InChIKeyJLRFCUFCFDQWOQ-UHFFFAOYSA-N
XLogP30.88
TPSA318.87 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002248.88
LogP ≤ 530.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

CID 157949458
CID 157949458
N-[4-(1,3-benzodioxol-4-yl)-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[4-[2-(difluoromethoxy)phenyl]-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[4-(1H-indol-4-yl)-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[4-(3-methoxy-2-methylphenyl)-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[3-oxo-1-phenyl-4-(2-pyrrolidin-1-ylphenyl)butan-2-yl]thiophene-2-carboxamide
CID 160677728
[7-[(2,3-dimethoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-(1-ethylindol-3-yl)methanone;(1-ethylindol-3-yl)-[7-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
CID 68286611
N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide
CID 157949460
N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-4-[bis(1H-indol-3-yl)methyl]benzamide
CID 157949467
5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
CID 158411655
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide
CID 158412421
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide
CID 158412425
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide
CID 158412427
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide
CID 158412428
1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine
CID 159617993
ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene
CID 159913183

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide?
The IUPAC name of 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide (CID 158953090) is 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide?
The canonical SMILES for 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide is COc1ccc(C(=O)NC(C)c2ccccc2)cc1C.Nc1ccc(-c2ccccc2)cc1C(=O)CCCc1ccccc1.Nc1ccccc1C(=O)CCCc1ccccc1.O=C(CCCc1c[nH]c2ccccc12)c1cncc(-c2cccs2)c1.O=C(CCCc1csc2cc(-c3ccccc3)ccc12)c1cccnc1.O=C(NCCc1ccccc1)c1ccc2c(c1)OCO2.O=C(NCCc1ccccc1)c1ccccc1.O=C(NCCc1ccccc1)c1cccnc1.
What is the InChIKey of 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide?
The InChIKey is JLRFCUFCFDQWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NOS.C22H21NO.C21H18N2OS.C17H19NO2.C16H15NO3.C16H17NO.C15H15NO.C14H14N2O/c25-22(19-9-5-13-24-15-19)10-4-8-20-16-26-23-14-18(11-12-21(20)23)17-6-2-1-3-7-17;23-21-15-14-19(18-11-5-2-6-12-18)16-20(21)22(24)13-7-10-17-8-3-1-4-9-17;24-20(16-11-17(13-22-12-16)21-9-4-10-25-21)8-3-5-15-14-23-19-7-2-1-6-18(15)19;1-12-11-15(9-10-16(12)20-3)17(19)18-13(2)14-7-5-4-6-8-14;18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14;17-15-11-5-4-10-14(15)16(18)12-6-9-13-7-2-1-3-8-13;17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13;17-14(13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-3,5-7,9,11-16H,4,8,10H2;1-6,8-9,11-12,14-16H,7,10,13,23H2;1-2,4,6-7,9-14,23H,3,5,8H2;4-11,13H,1-3H3,(H,18,19);1-7,10H,8-9,11H2,(H,17,18);1-5,7-8,10-11H,6,9,12,17H2;1-10H,11-12H2,(H,16,17);1-7,9,11H,8,10H2,(H,16,17).
What are the key properties of 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide?
1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide has a molecular weight of 2248.88 g/mol, XLogP of 30.88, 39 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 158953090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).