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

C37H46Cl2N4O2 — CID 91110582

IUPAC4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)CCNCC1
InChIInChI=1S/C37H46Cl2N4O2/c1-41(2)36(45)37(20-22-40-23-21-37)43-24-8-7-11-32(43)18-16-31(30-17-19-33(38)34(39)25-30)26-42(3)35(44)29-14-12-28(13-15-29)27-9-5-4-6-10-27/h4-6,9-10,12-15,17,19,25,31-32,40H,7-8,11,16,18,20-24,26H2,1-3H3
InChIKeyXLHCIBJJFJRQIN-UHFFFAOYSA-N
MW649.71 g/mol
LogP7.36
Rot. Bonds10

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

4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 91110582) has the molecular formula C37H46Cl2N4O2 and a molecular weight of 649.71 g/mol. Its IUPAC name is 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID91110582
Molecular FormulaC37H46Cl2N4O2
Molecular Weight649.71 g/mol
Exact Mass648.30
IUPAC Name4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)CCNCC1
InChIInChI=1S/C37H46Cl2N4O2/c1-41(2)36(45)37(20-22-40-23-21-37)43-24-8-7-11-32(43)18-16-31(30-17-19-33(38)34(39)25-30)26-42(3)35(44)29-14-12-28(13-15-29)27-9-5-4-6-10-27/h4-6,9-10,12-15,17,19,25,31-32,40H,7-8,11,16,18,20-24,26H2,1-3H3
InChIKeyXLHCIBJJFJRQIN-UHFFFAOYSA-N
XLogP7.36
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91528650
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(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide
CID 90874145
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
1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740018
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyridine-4-carboxamide
CID 24738557
(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 58970633
N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 54128577
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 91110582) is 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)CCNCC1.
What is the InChIKey of 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is XLHCIBJJFJRQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N4O2/c1-41(2)36(45)37(20-22-40-23-21-37)43-24-8-7-11-32(43)18-16-31(30-17-19-33(38)34(39)25-30)26-42(3)35(44)29-14-12-28(13-15-29)27-9-5-4-6-10-27/h4-6,9-10,12-15,17,19,25,31-32,40H,7-8,11,16,18,20-24,26H2,1-3H3.
What are the key properties of 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 649.71 g/mol, XLogP of 7.36, 10 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-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 91110582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).