N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride

C28H32Cl3N3O — CID 67713411

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
SMILESCN(C[C@@H](CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl
InChIInChI=1S/C28H31Cl2N3O.ClH/c1-32(28(34)22-7-3-2-4-8-22)20-24(23-10-11-25(29)26(30)19-23)14-18-33-16-12-21(13-17-33)27-9-5-6-15-31-27;/h2-11,15,19,21,24H,12-14,16-18,20H2,1H3;1H/t24-;/m1./s1
InChIKeyDOHCYQHHJQSFMF-GJFSDDNBSA-N
MW532.94 g/mol
LogP6.94
Rot. Bonds8

About N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride

N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride (PubChem CID 67713411) has the molecular formula C28H32Cl3N3O and a molecular weight of 532.94 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
PubChem CID67713411
Molecular FormulaC28H32Cl3N3O
Molecular Weight532.94 g/mol
Exact Mass531.16
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
SMILESCN(C[C@@H](CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl
InChIInChI=1S/C28H31Cl2N3O.ClH/c1-32(28(34)22-7-3-2-4-8-22)20-24(23-10-11-25(29)26(30)19-23)14-18-33-16-12-21(13-17-33)27-9-5-6-15-31-27;/h2-11,15,19,21,24H,12-14,16-18,20H2,1H3;1H/t24-;/m1./s1
InChIKeyDOHCYQHHJQSFMF-GJFSDDNBSA-N
XLogP6.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride with MolForge

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Related Compounds

N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
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-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 19029155
N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029117
N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029122
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-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
CID 22137496
N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 24738074
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
(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)-4-[4-(2-sulfanyl-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 87739485
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride (CID 67713411) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride is CN(C[C@@H](CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride?
The InChIKey is DOHCYQHHJQSFMF-GJFSDDNBSA-N. The full InChI is InChI=1S/C28H31Cl2N3O.ClH/c1-32(28(34)22-7-3-2-4-8-22)20-24(23-10-11-25(29)26(30)19-23)14-18-33-16-12-21(13-17-33)27-9-5-6-15-31-27;/h2-11,15,19,21,24H,12-14,16-18,20H2,1H3;1H/t24-;/m1./s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride?
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 532.94 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 67713411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).