N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride

C25H28Cl2N2O2 — CID 45482436

IUPACN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride
SMILESCOc1ccc(-c2cccc(C(=O)NC(CCN(C)C)c3ccc(Cl)cc3)c2)cc1.Cl
InChIInChI=1S/C25H27ClN2O2.ClH/c1-28(2)16-15-24(19-7-11-22(26)12-8-19)27-25(29)21-6-4-5-20(17-21)18-9-13-23(30-3)14-10-18;/h4-14,17,24H,15-16H2,1-3H3,(H,27,29);1H
InChIKeyDMBHWWWFMIWDLF-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.86
Rot. Bonds8

About N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride

N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride (PubChem CID 45482436) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride
PubChem CID45482436
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC NameN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride
SMILESCOc1ccc(-c2cccc(C(=O)NC(CCN(C)C)c3ccc(Cl)cc3)c2)cc1.Cl
InChIInChI=1S/C25H27ClN2O2.ClH/c1-28(2)16-15-24(19-7-11-22(26)12-8-19)27-25(29)21-6-4-5-20(17-21)18-9-13-23(30-3)14-10-18;/h4-14,17,24H,15-16H2,1-3H3,(H,27,29);1H
InChIKeyDMBHWWWFMIWDLF-UHFFFAOYSA-N
XLogP5.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride?
The IUPAC name of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride (CID 45482436) is N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride is COc1ccc(-c2cccc(C(=O)NC(CCN(C)C)c3ccc(Cl)cc3)c2)cc1.Cl.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride?
The InChIKey is DMBHWWWFMIWDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2.ClH/c1-28(2)16-15-24(19-7-11-22(26)12-8-19)27-25(29)21-6-4-5-20(17-21)18-9-13-23(30-3)14-10-18;/h4-14,17,24H,15-16H2,1-3H3,(H,27,29);1H.
What are the key properties of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride?
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride has a molecular weight of 459.42 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride is sourced from PubChem (CID 45482436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).