N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride

C22H28Cl2N2O — CID 52984776

IUPACN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride
SMILESCc1ccc(C(CNC(=O)c2ccccc2Cl)N2CCCCCC2)cc1.Cl
InChIInChI=1S/C22H27ClN2O.ClH/c1-17-10-12-18(13-11-17)21(25-14-6-2-3-7-15-25)16-24-22(26)19-8-4-5-9-20(19)23;/h4-5,8-13,21H,2-3,6-7,14-16H2,1H3,(H,24,26);1H
InChIKeyZHICSWHBGBQXHY-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.42
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride

N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride (PubChem CID 52984776) has the molecular formula C22H28Cl2N2O and a molecular weight of 407.39 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride
PubChem CID52984776
Molecular FormulaC22H28Cl2N2O
Molecular Weight407.39 g/mol
Exact Mass406.16
IUPAC NameN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride
SMILESCc1ccc(C(CNC(=O)c2ccccc2Cl)N2CCCCCC2)cc1.Cl
InChIInChI=1S/C22H27ClN2O.ClH/c1-17-10-12-18(13-11-17)21(25-14-6-2-3-7-15-25)16-24-22(26)19-8-4-5-9-20(19)23;/h4-5,8-13,21H,2-3,6-7,14-16H2,1H3,(H,24,26);1H
InChIKeyZHICSWHBGBQXHY-UHFFFAOYSA-N
XLogP5.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011550
2-fluoro-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951537
2-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951546
2-ethoxy-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 52985319
2-ethoxy-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951392
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 40782504
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
3-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011556
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide
CID 43843128
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-chloropyridine-4-carboxamide
CID 125168048
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 35041782

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride?
The IUPAC name of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride (CID 52984776) is N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride is Cc1ccc(C(CNC(=O)c2ccccc2Cl)N2CCCCCC2)cc1.Cl.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride?
The InChIKey is ZHICSWHBGBQXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O.ClH/c1-17-10-12-18(13-11-17)21(25-14-6-2-3-7-15-25)16-24-22(26)19-8-4-5-9-20(19)23;/h4-5,8-13,21H,2-3,6-7,14-16H2,1H3,(H,24,26);1H.
What are the key properties of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride?
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride has a molecular weight of 407.39 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride is sourced from PubChem (CID 52984776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).