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

C30H35Cl3N2O2 — CID 19029117

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
SMILESCOc1cccc(C2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c1.Cl
InChIInChI=1S/C30H34Cl2N2O2.ClH/c1-33(30(35)23-7-4-3-5-8-23)21-26(25-11-12-28(31)29(32)20-25)15-18-34-16-13-22(14-17-34)24-9-6-10-27(19-24)36-2;/h3-12,19-20,22,26H,13-18,21H2,1-2H3;1H
InChIKeySXVXMLYNGVAMAK-UHFFFAOYSA-N
MW561.98 g/mol
LogP7.55
Rot. Bonds9

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

N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (PubChem CID 19029117) has the molecular formula C30H35Cl3N2O2 and a molecular weight of 561.98 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
PubChem CID19029117
Molecular FormulaC30H35Cl3N2O2
Molecular Weight561.98 g/mol
Exact Mass560.18
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
SMILESCOc1cccc(C2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c1.Cl
InChIInChI=1S/C30H34Cl2N2O2.ClH/c1-33(30(35)23-7-4-3-5-8-23)21-26(25-11-12-28(31)29(32)20-25)15-18-34-16-13-22(14-17-34)24-9-6-10-27(19-24)36-2;/h3-12,19-20,22,26H,13-18,21H2,1-2H3;1H
InChIKeySXVXMLYNGVAMAK-UHFFFAOYSA-N
XLogP7.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.98
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (CID 19029117) is N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is COc1cccc(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-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The InChIKey is SXVXMLYNGVAMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O2.ClH/c1-33(30(35)23-7-4-3-5-8-23)21-26(25-11-12-28(31)29(32)20-25)15-18-34-16-13-22(14-17-34)24-9-6-10-27(19-24)36-2;/h3-12,19-20,22,26H,13-18,21H2,1-2H3;1H.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 561.98 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 19029117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).