3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride

C28H28Cl2N2O — CID 45482426

IUPAC3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
SMILESCN(C)CCC(NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C28H27ClN2O.ClH/c1-31(2)17-16-27(24-11-10-20-6-3-4-7-22(20)18-24)30-28(32)25-9-5-8-23(19-25)21-12-14-26(29)15-13-21;/h3-15,18-19,27H,16-17H2,1-2H3,(H,30,32);1H
InChIKeyCWKKZHVCQPCCDQ-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.00
Rot. Bonds7

About 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride

3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride (PubChem CID 45482426) has the molecular formula C28H28Cl2N2O and a molecular weight of 479.45 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
PubChem CID45482426
Molecular FormulaC28H28Cl2N2O
Molecular Weight479.45 g/mol
Exact Mass478.16
IUPAC Name3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
SMILESCN(C)CCC(NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C28H27ClN2O.ClH/c1-31(2)17-16-27(24-11-10-20-6-3-4-7-22(20)18-24)30-28(32)25-9-5-8-23(19-25)21-12-14-26(29)15-13-21;/h3-15,18-19,27H,16-17H2,1-2H3,(H,30,32);1H
InChIKeyCWKKZHVCQPCCDQ-UHFFFAOYSA-N
XLogP7.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride (CID 45482426) is 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride is CN(C)CCC(NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)c1ccc2ccccc2c1.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride?
The InChIKey is CWKKZHVCQPCCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O.ClH/c1-31(2)17-16-27(24-11-10-20-6-3-4-7-22(20)18-24)30-28(32)25-9-5-8-23(19-25)21-12-14-26(29)15-13-21;/h3-15,18-19,27H,16-17H2,1-2H3,(H,30,32);1H.
What are the key properties of 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride?
3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride has a molecular weight of 479.45 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride is sourced from PubChem (CID 45482426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).