tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

C98H126N10O16S — CID 163503482

IUPACtert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
SMILESCOc1cccc(C(C)CN2CCCC2)c1.COc1cccc(C(CN2CCCC2)NC(=O)c2cccc(-c3ccc4[nH]ncc4c3)c2)c1.COc1cccc(C(CO)NC(=O)OC(C)(C)C)c1.COc1cccc(C(COS(C)(=O)=O)NC(=O)OC(C)(C)C)c1.COc1cccc(C(N)CN2CCCC2)c1.[H]/N=C/c1cc(-c2cccc(C(=O)O)c2)ccc1C
InChIInChI=1S/C27H28N4O2.C15H23NO6S.C15H13NO2.C14H21NO4.C14H21NO.C13H20N2O/c1-33-24-9-5-7-21(16-24)26(18-31-12-2-3-13-31)29-27(32)22-8-4-6-19(14-22)20-10-11-25-23(15-20)17-28-30-25;1-15(2,3)22-14(17)16-13(10-21-23(5,18)19)11-7-6-8-12(9-11)20-4;1-10-5-6-12(8-14(10)9-16)11-3-2-4-13(7-11)15(17)18;1-14(2,3)19-13(17)15-12(9-16)10-6-5-7-11(8-10)18-4;1-12(11-15-8-3-4-9-15)13-6-5-7-14(10-13)16-2;1-16-12-6-4-5-11(9-12)13(14)10-15-7-2-3-8-15/h4-11,14-17,26H,2-3,12-13,18H2,1H3,(H,28,30)(H,29,32);6-9,13H,10H2,1-5H3,(H,16,17);2-9,16H,1H3,(H,17,18);5-8,12,16H,9H2,1-4H3,(H,15,17);5-7,10,12H,3-4,8-9,11H2,1-2H3;4-6,9,13H,2-3,7-8,10,14H2,1H3/b;;16-9+;;;
InChIKeyCWRQAMWJWPQIMG-LBCJFCSGSA-N
MW1732.21 g/mol
LogP17.34
Rot. Bonds28

About tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine (PubChem CID 163503482) has the molecular formula C98H126N10O16S and a molecular weight of 1732.21 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
PubChem CID163503482
Molecular FormulaC98H126N10O16S
Molecular Weight1732.21 g/mol
Exact Mass1730.91
IUPAC Nametert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
SMILESCOc1cccc(C(C)CN2CCCC2)c1.COc1cccc(C(CN2CCCC2)NC(=O)c2cccc(-c3ccc4[nH]ncc4c3)c2)c1.COc1cccc(C(CO)NC(=O)OC(C)(C)C)c1.COc1cccc(C(COS(C)(=O)=O)NC(=O)OC(C)(C)C)c1.COc1cccc(C(N)CN2CCCC2)c1.[H]/N=C/c1cc(-c2cccc(C(=O)O)c2)ccc1C
InChIInChI=1S/C27H28N4O2.C15H23NO6S.C15H13NO2.C14H21NO4.C14H21NO.C13H20N2O/c1-33-24-9-5-7-21(16-24)26(18-31-12-2-3-13-31)29-27(32)22-8-4-6-19(14-22)20-10-11-25-23(15-20)17-28-30-25;1-15(2,3)22-14(17)16-13(10-21-23(5,18)19)11-7-6-8-12(9-11)20-4;1-10-5-6-12(8-14(10)9-16)11-3-2-4-13(7-11)15(17)18;1-14(2,3)19-13(17)15-12(9-16)10-6-5-7-11(8-10)18-4;1-12(11-15-8-3-4-9-15)13-6-5-7-14(10-13)16-2;1-16-12-6-4-5-11(9-12)13(14)10-15-7-2-3-8-15/h4-11,14-17,26H,2-3,12-13,18H2,1H3,(H,28,30)(H,29,32);6-9,13H,10H2,1-5H3,(H,16,17);2-9,16H,1H3,(H,17,18);5-8,12,16H,9H2,1-4H3,(H,15,17);5-7,10,12H,3-4,8-9,11H2,1-2H3;4-6,9,13H,2-3,7-8,10,14H2,1H3/b;;16-9+;;;
InChIKeyCWRQAMWJWPQIMG-LBCJFCSGSA-N
XLogP17.34
TPSA341.08 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.21
LogP ≤ 517.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine with MolForge

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Related Compounds

N-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-3-(1H-indazol-5-yl)benzamide
CID 146208984
3-(4-amino-3-methanimidoylphenyl)-N-[2-amino-1-(3-methoxyphenyl)ethyl]benzamide
CID 146209145
N-[2-(dimethylamino)-1-(3-methylphenyl)ethyl]-3-(1H-indazol-5-yl)benzamide
CID 163763298
tert-butyl (2R)-2-(1H-indazole-5-carbonylamino)propanoate
CID 80999514
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide
CID 146207327
N-[3-hydroxy-1-(3-methoxyphenyl)propyl]-4-(1H-indazol-5-yl)pyridine-2-carboxamide
CID 146208862
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 95617125
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 60505090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The IUPAC name of tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine (CID 163503482) is tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine is COc1cccc(C(C)CN2CCCC2)c1.COc1cccc(C(CN2CCCC2)NC(=O)c2cccc(-c3ccc4[nH]ncc4c3)c2)c1.COc1cccc(C(CO)NC(=O)OC(C)(C)C)c1.COc1cccc(C(COS(C)(=O)=O)NC(=O)OC(C)(C)C)c1.COc1cccc(C(N)CN2CCCC2)c1.[H]/N=C/c1cc(-c2cccc(C(=O)O)c2)ccc1C.
What is the InChIKey of tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
The InChIKey is CWRQAMWJWPQIMG-LBCJFCSGSA-N. The full InChI is InChI=1S/C27H28N4O2.C15H23NO6S.C15H13NO2.C14H21NO4.C14H21NO.C13H20N2O/c1-33-24-9-5-7-21(16-24)26(18-31-12-2-3-13-31)29-27(32)22-8-4-6-19(14-22)20-10-11-25-23(15-20)17-28-30-25;1-15(2,3)22-14(17)16-13(10-21-23(5,18)19)11-7-6-8-12(9-11)20-4;1-10-5-6-12(8-14(10)9-16)11-3-2-4-13(7-11)15(17)18;1-14(2,3)19-13(17)15-12(9-16)10-6-5-7-11(8-10)18-4;1-12(11-15-8-3-4-9-15)13-6-5-7-14(10-13)16-2;1-16-12-6-4-5-11(9-12)13(14)10-15-7-2-3-8-15/h4-11,14-17,26H,2-3,12-13,18H2,1H3,(H,28,30)(H,29,32);6-9,13H,10H2,1-5H3,(H,16,17);2-9,16H,1H3,(H,17,18);5-8,12,16H,9H2,1-4H3,(H,15,17);5-7,10,12H,3-4,8-9,11H2,1-2H3;4-6,9,13H,2-3,7-8,10,14H2,1H3/b;;16-9+;;;.
What are the key properties of tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine?
tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine has a molecular weight of 1732.21 g/mol, XLogP of 17.34, 28 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]carbamate;3-(1H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide;3-(3-methanimidoyl-4-methylphenyl)benzoic acid;[2-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate;1-[2-(3-methoxyphenyl)propyl]pyrrolidine;1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 163503482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).