N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride

C31H37Cl3N2O3 — CID 19029122

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
SMILESCOc1ccc(OC)c(C2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c1.Cl
InChIInChI=1S/C31H36Cl2N2O3.ClH/c1-34(31(36)23-7-5-4-6-8-23)21-25(24-9-11-28(32)29(33)19-24)15-18-35-16-13-22(14-17-35)27-20-26(37-2)10-12-30(27)38-3;/h4-12,19-20,22,25H,13-18,21H2,1-3H3;1H
InChIKeyNIRDITSKPABDST-UHFFFAOYSA-N
MW592.01 g/mol
LogP7.56
Rot. Bonds10

About N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride

N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (PubChem CID 19029122) has the molecular formula C31H37Cl3N2O3 and a molecular weight of 592.01 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
PubChem CID19029122
Molecular FormulaC31H37Cl3N2O3
Molecular Weight592.01 g/mol
Exact Mass590.19
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
SMILESCOc1ccc(OC)c(C2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c1.Cl
InChIInChI=1S/C31H36Cl2N2O3.ClH/c1-34(31(36)23-7-5-4-6-8-23)21-25(24-9-11-28(32)29(33)19-24)15-18-35-16-13-22(14-17-35)27-20-26(37-2)10-12-30(27)38-3;/h4-12,19-20,22,25H,13-18,21H2,1-3H3;1H
InChIKeyNIRDITSKPABDST-UHFFFAOYSA-N
XLogP7.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.01
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029117
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
CID 67713411
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
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-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 19029155
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-[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
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
CID 22137496
(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-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (CID 19029122) is N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is COc1ccc(OC)c(C2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c1.Cl.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The InChIKey is NIRDITSKPABDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O3.ClH/c1-34(31(36)23-7-5-4-6-8-23)21-25(24-9-11-28(32)29(33)19-24)15-18-35-16-13-22(14-17-35)27-20-26(37-2)10-12-30(27)38-3;/h4-12,19-20,22,25H,13-18,21H2,1-3H3;1H.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 592.01 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 19029122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).