N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride

C31H37Cl3N3O2+ — CID 67706711

IUPACN-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride
SMILESCC(=O)c1ccc(N[N+]2(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CCCCC2)cc1.Cl
InChIInChI=1S/C31H35Cl2N3O2.ClH/c1-23(37)24-11-14-28(15-12-24)34-36(18-7-4-8-19-36)20-17-27(26-13-16-29(32)30(33)21-26)22-35(2)31(38)25-9-5-3-6-10-25;/h3,5-6,9-16,21,27H,4,7-8,17-20,22H2,1-2H3;1H/p+1
InChIKeyNCJLLPGNZQRQGS-UHFFFAOYSA-O
MW590.02 g/mol
LogP7.89
Rot. Bonds10

About N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride

N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride (PubChem CID 67706711) has the molecular formula C31H37Cl3N3O2+ and a molecular weight of 590.02 g/mol. Its IUPAC name is N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride
PubChem CID67706711
Molecular FormulaC31H37Cl3N3O2+
Molecular Weight590.02 g/mol
Exact Mass588.19
IUPAC NameN-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride
SMILESCC(=O)c1ccc(N[N+]2(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CCCCC2)cc1.Cl
InChIInChI=1S/C31H35Cl2N3O2.ClH/c1-23(37)24-11-14-28(15-12-24)34-36(18-7-4-8-19-36)20-17-27(26-13-16-29(32)30(33)21-26)22-35(2)31(38)25-9-5-3-6-10-25;/h3,5-6,9-16,21,27H,4,7-8,17-20,22H2,1-2H3;1H/p+1
InChIKeyNCJLLPGNZQRQGS-UHFFFAOYSA-O
XLogP7.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.02
LogP ≤ 57.89
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

N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536
N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
CID 19066418
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 67747255
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
CID 67713411
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 86589869
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823
N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 24738074
1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 22903706
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
CID 22137496

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride (CID 67706711) is N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride is CC(=O)c1ccc(N[N+]2(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CCCCC2)cc1.Cl.
What is the InChIKey of N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride?
The InChIKey is NCJLLPGNZQRQGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35Cl2N3O2.ClH/c1-23(37)24-11-14-28(15-12-24)34-36(18-7-4-8-19-36)20-17-27(26-13-16-29(32)30(33)21-26)22-35(2)31(38)25-9-5-3-6-10-25;/h3,5-6,9-16,21,27H,4,7-8,17-20,22H2,1-2H3;1H/p+1.
What are the key properties of N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride?
N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 590.02 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 67706711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).