4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide

C35H45N3O2S — CID 123985156

IUPAC4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide
SMILESC=C(CCN(CCC)c1ccccc1C)c1ccc(C(=O)NCCCC2CCCC(=O)C2)cc1NCc1ccsc1
InChIInChI=1S/C35H45N3O2S/c1-4-19-38(34-13-6-5-9-27(34)3)20-16-26(2)32-15-14-30(23-33(32)37-24-29-17-21-41-25-29)35(40)36-18-8-11-28-10-7-12-31(39)22-28/h5-6,9,13-15,17,21,23,25,28,37H,2,4,7-8,10-12,16,18-20,22,24H2,1,3H3,(H,36,40)
InChIKeyWXFJUKTUUMBNSX-UHFFFAOYSA-N
MW571.83 g/mol
LogP8.26
Rot. Bonds15

About 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide

4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide (PubChem CID 123985156) has the molecular formula C35H45N3O2S and a molecular weight of 571.83 g/mol. Its IUPAC name is 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide.

Molecular Properties

Compound Name4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide
PubChem CID123985156
Molecular FormulaC35H45N3O2S
Molecular Weight571.83 g/mol
Exact Mass571.32
IUPAC Name4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide
SMILESC=C(CCN(CCC)c1ccccc1C)c1ccc(C(=O)NCCCC2CCCC(=O)C2)cc1NCc1ccsc1
InChIInChI=1S/C35H45N3O2S/c1-4-19-38(34-13-6-5-9-27(34)3)20-16-26(2)32-15-14-30(23-33(32)37-24-29-17-21-41-25-29)35(40)36-18-8-11-28-10-7-12-31(39)22-28/h5-6,9,13-15,17,21,23,25,28,37H,2,4,7-8,10-12,16,18-20,22,24H2,1,3H3,(H,36,40)
InChIKeyWXFJUKTUUMBNSX-UHFFFAOYSA-N
XLogP8.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-3-(thiophen-3-ylmethylamino)benzamide
CID 43726886
3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide
CID 130372872
2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 123486719
N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide
CID 130372694
N-(3-cyclopentylpropyl)-2-(ethylamino)-4-methylbenzamide
CID 106015467
3-cyclopentyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 115578432
3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
CID 92666974
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
CID 20875063
N-(3-cyclopentylpropyl)-4-(propylamino)benzamide
CID 106015559
N-(3-cyclopropylpropyl)-4-hydroxy-3-methylbenzamide
CID 103957172
3-acetamido-N-[2-(N-ethyl-2-methylanilino)ethyl]-4-fluorobenzamide
CID 60571271
N-(3-cyclopentylpropyl)-3,4-dimethoxybenzamide
CID 38335556

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide?
The IUPAC name of 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide (CID 123985156) is 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide.
What is the SMILES notation for 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide?
The canonical SMILES for 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide is C=C(CCN(CCC)c1ccccc1C)c1ccc(C(=O)NCCCC2CCCC(=O)C2)cc1NCc1ccsc1.
What is the InChIKey of 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide?
The InChIKey is WXFJUKTUUMBNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2S/c1-4-19-38(34-13-6-5-9-27(34)3)20-16-26(2)32-15-14-30(23-33(32)37-24-29-17-21-41-25-29)35(40)36-18-8-11-28-10-7-12-31(39)22-28/h5-6,9,13-15,17,21,23,25,28,37H,2,4,7-8,10-12,16,18-20,22,24H2,1,3H3,(H,36,40).
What are the key properties of 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide?
4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide has a molecular weight of 571.83 g/mol, XLogP of 8.26, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide is sourced from PubChem (CID 123985156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).