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

C34H40ClN3O4 — CID 69243203

IUPAC4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(C(=O)C3CCC3)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C34H40ClN3O4/c1-41-31-15-10-26(20-32(31)42-2)21-36-33(39)27-11-6-25(7-12-27)23-38(34(40)28-4-3-5-28)30-16-18-37(19-17-30)22-24-8-13-29(35)14-9-24/h6-15,20,28,30H,3-5,16-19,21-23H2,1-2H3,(H,36,39)
InChIKeyYVAQRQIFBOYKOE-UHFFFAOYSA-N
MW590.16 g/mol
LogP6.08
Rot. Bonds11

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

4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 69243203) has the molecular formula C34H40ClN3O4 and a molecular weight of 590.16 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID69243203
Molecular FormulaC34H40ClN3O4
Molecular Weight590.16 g/mol
Exact Mass589.27
IUPAC Name4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(C(=O)C3CCC3)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C34H40ClN3O4/c1-41-31-15-10-26(20-32(31)42-2)21-36-33(39)27-11-6-25(7-12-27)23-38(34(40)28-4-3-5-28)30-16-18-37(19-17-30)22-24-8-13-29(35)14-9-24/h6-15,20,28,30H,3-5,16-19,21-23H2,1-2H3,(H,36,39)
InChIKeyYVAQRQIFBOYKOE-UHFFFAOYSA-N
XLogP6.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 56.08
H-Bond Donors ≤ 51
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-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240318
N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
CID 69243088
4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240801
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 30391343
1-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 51124631
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-(3,4-dimethoxyphenyl)-4-fluorobenzamide
CID 42858157
N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 24830733
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 163328607
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 69243203) is 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(CN(C(=O)C3CCC3)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1OC.
What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is YVAQRQIFBOYKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O4/c1-41-31-15-10-26(20-32(31)42-2)21-36-33(39)27-11-6-25(7-12-27)23-38(34(40)28-4-3-5-28)30-16-18-37(19-17-30)22-24-8-13-29(35)14-9-24/h6-15,20,28,30H,3-5,16-19,21-23H2,1-2H3,(H,36,39).
What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 590.16 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 69243203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).