methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate

C16H20ClNO3 — CID 103581955

IUPACmethyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C16H20ClNO3/c1-10-3-8-13(14(17)9-10)15(19)18-12-6-4-11(5-7-12)16(20)21-2/h3,8-9,11-12H,4-7H2,1-2H3,(H,18,19)
InChIKeyMJKCBQUMLZFJSK-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.11
Rot. Bonds3

About methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate

methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 103581955) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID103581955
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Namemethyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C16H20ClNO3/c1-10-3-8-13(14(17)9-10)15(19)18-12-6-4-11(5-7-12)16(20)21-2/h3,8-9,11-12H,4-7H2,1-2H3,(H,18,19)
InChIKeyMJKCBQUMLZFJSK-UHFFFAOYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4-hydroxy-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103865460
methyl 4-[(5-chloro-2-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 67185079
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
2-amino-N-cyclopropyl-4-methylbenzamide;hydrochloride
CID 141105148
N-(4-chlorocyclohexyl)-2-fluoro-5-methylbenzamide
CID 113271582
2-chloro-N-cyclopentyloxy-4-methylbenzamide
CID 103581971
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106855282
methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617105
methyl 4-[(6-chloropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617107
methyl 4-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617262

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate (CID 103581955) is methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2ccc(C)cc2Cl)CC1.
What is the InChIKey of methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is MJKCBQUMLZFJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-3-8-13(14(17)9-10)15(19)18-12-6-4-11(5-7-12)16(20)21-2/h3,8-9,11-12H,4-7H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 103581955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).