4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C33H40ClN3O4 — CID 69240801

IUPAC4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CNC(=O)C(C)(C)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C33H40ClN3O4/c1-33(2,27-15-17-37(18-16-27)22-24-7-12-28(34)13-8-24)32(39)36-20-23-5-10-26(11-6-23)31(38)35-21-25-9-14-29(40-3)30(19-25)41-4/h5-14,19,27H,15-18,20-22H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyVAKDTCNYKGBIMA-UHFFFAOYSA-N
MW578.15 g/mol
LogP5.84
Rot. Bonds11

About 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 69240801) has the molecular formula C33H40ClN3O4 and a molecular weight of 578.15 g/mol. Its IUPAC name is 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID69240801
Molecular FormulaC33H40ClN3O4
Molecular Weight578.15 g/mol
Exact Mass577.27
IUPAC Name4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CNC(=O)C(C)(C)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C33H40ClN3O4/c1-33(2,27-15-17-37(18-16-27)22-24-7-12-28(34)13-8-24)32(39)36-20-23-5-10-26(11-6-23)31(38)35-21-25-9-14-29(40-3)30(19-25)41-4/h5-14,19,27H,15-18,20-22H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyVAKDTCNYKGBIMA-UHFFFAOYSA-N
XLogP5.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69242418
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69243203
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
CID 69243088
N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxy-4-propan-2-yloxybenzamide
CID 56552055
4-butoxy-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxybenzamide
CID 56552080
4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240318
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 56551947
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242
N-[(3-amino-4-methoxyphenyl)methyl]-4-chlorobenzamide
CID 60973085

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 69240801) is 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(CNC(=O)C(C)(C)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1OC.
What is the InChIKey of 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is VAKDTCNYKGBIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4/c1-33(2,27-15-17-37(18-16-27)22-24-7-12-28(34)13-8-24)32(39)36-20-23-5-10-26(11-6-23)31(38)35-21-25-9-14-29(40-3)30(19-25)41-4/h5-14,19,27H,15-18,20-22H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 578.15 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 69240801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).