4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide

C31H42BrCl2N4O2+ — CID 87699560

IUPAC4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1([N+]2(CCC(CN(C)C(=O)c3ccccc3Br)c3ccc(Cl)c(Cl)c3)CCCCC2)CCNCC1
InChIInChI=1S/C31H42BrCl2N4O2/c1-36(2)30(40)31(14-16-35-17-15-31)38(18-7-4-8-19-38)20-13-24(23-11-12-27(33)28(34)21-23)22-37(3)29(39)25-9-5-6-10-26(25)32/h5-6,9-12,21,24,35H,4,7-8,13-20,22H2,1-3H3/q+1
InChIKeyBOCRHNHADDENFR-UHFFFAOYSA-N
MW653.51 g/mol
LogP6.21
Rot. Bonds9

About 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide

4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 87699560) has the molecular formula C31H42BrCl2N4O2+ and a molecular weight of 653.51 g/mol. Its IUPAC name is 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID87699560
Molecular FormulaC31H42BrCl2N4O2+
Molecular Weight653.51 g/mol
Exact Mass651.19
IUPAC Name4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1([N+]2(CCC(CN(C)C(=O)c3ccccc3Br)c3ccc(Cl)c(Cl)c3)CCCCC2)CCNCC1
InChIInChI=1S/C31H42BrCl2N4O2/c1-36(2)30(40)31(14-16-35-17-15-31)38(18-7-4-8-19-38)20-13-24(23-11-12-27(33)28(34)21-23)22-37(3)29(39)25-9-5-6-10-26(25)32/h5-6,9-12,21,24,35H,4,7-8,13-20,22H2,1-3H3/q+1
InChIKeyBOCRHNHADDENFR-UHFFFAOYSA-N
XLogP6.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate
CID 87699357
4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 87699380
4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 87699951
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3-dimethylbenzamide
CID 67598219
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide
CID 67597887
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91110582
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide
CID 57051966
N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide
CID 57135252
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide
CID 24738393
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
CID 18396829
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride
CID 67706711

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 87699560) is 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1([N+]2(CCC(CN(C)C(=O)c3ccccc3Br)c3ccc(Cl)c(Cl)c3)CCCCC2)CCNCC1.
What is the InChIKey of 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is BOCRHNHADDENFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42BrCl2N4O2/c1-36(2)30(40)31(14-16-35-17-15-31)38(18-7-4-8-19-38)20-13-24(23-11-12-27(33)28(34)21-23)22-37(3)29(39)25-9-5-6-10-26(25)32/h5-6,9-12,21,24,35H,4,7-8,13-20,22H2,1-3H3/q+1.
What are the key properties of 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 653.51 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 87699560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).