4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide

C29H46Cl2N4O2 — CID 91528650

IUPAC4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)C(C)(C)C)c2ccc(Cl)c(Cl)c2)CCNCC1
InChIInChI=1S/C29H46Cl2N4O2/c1-28(2,3)26(36)34(6)20-22(21-11-13-24(30)25(31)19-21)10-12-23-9-7-8-18-35(23)29(27(37)33(4)5)14-16-32-17-15-29/h11,13,19,22-23,32H,7-10,12,14-18,20H2,1-6H3
InChIKeyAUAHVCVTSNALEF-UHFFFAOYSA-N
MW553.62 g/mol
LogP5.43
Rot. Bonds8

About 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide

4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 91528650) has the molecular formula C29H46Cl2N4O2 and a molecular weight of 553.62 g/mol. Its IUPAC name is 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID91528650
Molecular FormulaC29H46Cl2N4O2
Molecular Weight553.62 g/mol
Exact Mass552.30
IUPAC Name4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)C(C)(C)C)c2ccc(Cl)c(Cl)c2)CCNCC1
InChIInChI=1S/C29H46Cl2N4O2/c1-28(2,3)26(36)34(6)20-22(21-11-13-24(30)25(31)19-21)10-12-23-9-7-8-18-35(23)29(27(37)33(4)5)14-16-32-17-15-29/h11,13,19,22-23,32H,7-10,12,14-18,20H2,1-6H3
InChIKeyAUAHVCVTSNALEF-UHFFFAOYSA-N
XLogP5.43
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91110582
N-[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-2-yl]butyl]-N-methylpyrazine-2-carboxamide
CID 91598864
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91514823
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide
CID 90874145
2-[3-(3,4-dichlorophenyl)-4-(phenacylamino)butyl]-N,N-dimethyl-1-piperidin-4-ylpiperidine-2-carboxamide
CID 90785998
1-[4-[(2,6-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 90919992
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-[methyl(1H-pyrrole-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738390
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-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740018
1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 122450291

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 91528650) is 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)C(C)(C)C)c2ccc(Cl)c(Cl)c2)CCNCC1.
What is the InChIKey of 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is AUAHVCVTSNALEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46Cl2N4O2/c1-28(2,3)26(36)34(6)20-22(21-11-13-24(30)25(31)19-21)10-12-23-9-7-8-18-35(23)29(27(37)33(4)5)14-16-32-17-15-29/h11,13,19,22-23,32H,7-10,12,14-18,20H2,1-6H3.
What are the key properties of 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 553.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 91528650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).