4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C34H38N4O4 — CID 69240318

IUPAC4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(C(=O)C3CC3)C3CCN(Cc4ccc(C#N)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C34H38N4O4/c1-41-31-14-9-27(19-32(31)42-2)21-36-33(39)28-10-7-26(8-11-28)23-38(34(40)29-12-13-29)30-15-17-37(18-16-30)22-25-5-3-24(20-35)4-6-25/h3-11,14,19,29-30H,12-13,15-18,21-23H2,1-2H3,(H,36,39)
InChIKeyZVHVPXHUUDTNCX-UHFFFAOYSA-N
MW566.70 g/mol
LogP4.91
Rot. Bonds11

About 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 69240318) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID69240318
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(C(=O)C3CC3)C3CCN(Cc4ccc(C#N)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C34H38N4O4/c1-41-31-14-9-27(19-32(31)42-2)21-36-33(39)28-10-7-26(8-11-28)23-38(34(40)29-12-13-29)30-15-17-37(18-16-30)22-25-5-3-24(20-35)4-6-25/h3-11,14,19,29-30H,12-13,15-18,21-23H2,1-2H3,(H,36,39)
InChIKeyZVHVPXHUUDTNCX-UHFFFAOYSA-N
XLogP4.91
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69243203
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69242418
N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
CID 69243088
N-[(4-cyanophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 46587460
4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240801
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 163328607
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxy-4-propan-2-yloxybenzamide
CID 56552055
N-[(4-cyanophenyl)methyl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 46591175
3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
CID 61102737
4-butoxy-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxybenzamide
CID 56552080

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 69240318) is 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(CN(C(=O)C3CC3)C3CCN(Cc4ccc(C#N)cc4)CC3)cc2)cc1OC.
What is the InChIKey of 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is ZVHVPXHUUDTNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-41-31-14-9-27(19-32(31)42-2)21-36-33(39)28-10-7-26(8-11-28)23-38(34(40)29-12-13-29)30-15-17-37(18-16-30)22-25-5-3-24(20-35)4-6-25/h3-11,14,19,29-30H,12-13,15-18,21-23H2,1-2H3,(H,36,39).
What are the key properties of 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 566.70 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 69240318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).