5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride

C17H22ClNO2 — CID 10781094

IUPAC5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride
SMILESCc1ccc(NC(=O)CCC2CCCCC2)cc1C(=O)Cl
InChIInChI=1S/C17H22ClNO2/c1-12-7-9-14(11-15(12)17(18)21)19-16(20)10-8-13-5-3-2-4-6-13/h7,9,11,13H,2-6,8,10H2,1H3,(H,19,20)
InChIKeyQWDXFXHEJORMDT-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.67
Rot. Bonds5

About 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride

5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride (PubChem CID 10781094) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride.

Molecular Properties

Compound Name5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride
PubChem CID10781094
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride
SMILESCc1ccc(NC(=O)CCC2CCCCC2)cc1C(=O)Cl
InChIInChI=1S/C17H22ClNO2/c1-12-7-9-14(11-15(12)17(18)21)19-16(20)10-8-13-5-3-2-4-6-13/h7,9,11,13H,2-6,8,10H2,1H3,(H,19,20)
InChIKeyQWDXFXHEJORMDT-UHFFFAOYSA-N
XLogP4.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-[(2-aminoacetyl)amino]-2-methylphenyl]-3-cyclohexylpropanamide
CID 39192508
5-(3-cyclopentylpropanoylamino)-2-methyl-N-[2-(methylamino)pyrimidin-5-yl]benzamide
CID 71215207
2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
CID 115295764
N-(4-acetylphenyl)-3-cyclopentylpropanamide
CID 835633
3-cyclohexyl-N-[3-(propanoylamino)phenyl]propanamide
CID 46568170
N-(3-chlorophenyl)-3-cyclohexylpropanamide
CID 803651
N-(3-amino-4-bromophenyl)-3-cyclohexylpropanamide
CID 79767583
N-(6-chloro-3-pyridinyl)-3-cyclohexylpropanamide
CID 113231839
3-cyclohexyl-N-(4-sulfanylphenyl)propanamide
CID 27125888
5-[(2-cyclobutylacetyl)amino]-2-methylbenzoic acid
CID 113352851
N-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentylpropanamide
CID 103730306
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride?
The IUPAC name of 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride (CID 10781094) is 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride.
What is the SMILES notation for 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride?
The canonical SMILES for 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride is Cc1ccc(NC(=O)CCC2CCCCC2)cc1C(=O)Cl.
What is the InChIKey of 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride?
The InChIKey is QWDXFXHEJORMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-12-7-9-14(11-15(12)17(18)21)19-16(20)10-8-13-5-3-2-4-6-13/h7,9,11,13H,2-6,8,10H2,1H3,(H,19,20).
What are the key properties of 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride?
5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride has a molecular weight of 307.82 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride is sourced from PubChem (CID 10781094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).