1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

C31H40Cl4N4O2 — CID 90919992

IUPAC1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2c(Cl)cccc2Cl)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H40Cl4N4O2/c1-36(2)30(41)31(39-15-5-4-6-16-39)13-18-38(19-14-31)17-12-23(22-10-11-24(32)27(35)20-22)21-37(3)29(40)28-25(33)8-7-9-26(28)34/h7-11,20,23H,4-6,12-19,21H2,1-3H3
InChIKeyBDBOPQIYKOUMCD-UHFFFAOYSA-N
MW642.50 g/mol
LogP6.95
Rot. Bonds9

About 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 90919992) has the molecular formula C31H40Cl4N4O2 and a molecular weight of 642.50 g/mol. Its IUPAC name is 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID90919992
Molecular FormulaC31H40Cl4N4O2
Molecular Weight642.50 g/mol
Exact Mass640.19
IUPAC Name1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2c(Cl)cccc2Cl)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H40Cl4N4O2/c1-36(2)30(41)31(39-15-5-4-6-16-39)13-18-38(19-14-31)17-12-23(22-10-11-24(32)27(35)20-22)21-37(3)29(40)28-25(33)8-7-9-26(28)34/h7-11,20,23H,4-6,12-19,21H2,1-3H3
InChIKeyBDBOPQIYKOUMCD-UHFFFAOYSA-N
XLogP6.95
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.50
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739862
1-[3-(3,4-dichlorophenyl)-4-[(4-hydroxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740016
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyridine-4-carboxamide
CID 24738557
1-[3-(3,4-dichlorophenyl)-4-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738390
1-[3-(3,4-dichlorophenyl)-4-[(3-methoxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739700
1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 122450291
1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740018
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide
CID 24738393
1-[3-(3,4-dichlorophenyl)-4-[methyl-(4-oxochromene-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738715
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide
CID 154213413
1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 73354840

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (CID 90919992) is 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is CN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2c(Cl)cccc2Cl)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is BDBOPQIYKOUMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl4N4O2/c1-36(2)30(41)31(39-15-5-4-6-16-39)13-18-38(19-14-31)17-12-23(22-10-11-24(32)27(35)20-22)21-37(3)29(40)28-25(33)8-7-9-26(28)34/h7-11,20,23H,4-6,12-19,21H2,1-3H3.
What are the key properties of 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 642.50 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 90919992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).