[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate

C22H22ClNO2 — CID 11697064

IUPAC[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate
SMILESCN(C)CCC(OC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO2/c1-24(2)14-13-21(17-9-11-20(23)12-10-17)26-22(25)19-8-7-16-5-3-4-6-18(16)15-19/h3-12,15,21H,13-14H2,1-2H3
InChIKeyNHZQSQXKZNYYSW-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.34
Rot. Bonds6

About [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate

[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate (PubChem CID 11697064) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate
PubChem CID11697064
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate
SMILESCN(C)CCC(OC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO2/c1-24(2)14-13-21(17-9-11-20(23)12-10-17)26-22(25)19-8-7-16-5-3-4-6-18(16)15-19/h3-12,15,21H,13-14H2,1-2H3
InChIKeyNHZQSQXKZNYYSW-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate (CID 11697064) is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate is CN(C)CCC(OC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate?
The InChIKey is NHZQSQXKZNYYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-24(2)14-13-21(17-9-11-20(23)12-10-17)26-22(25)19-8-7-16-5-3-4-6-18(16)15-19/h3-12,15,21H,13-14H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate?
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate has a molecular weight of 367.88 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate is sourced from PubChem (CID 11697064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).