methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate

C16H22ClNO2 — CID 64761027

IUPACmethyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC2CCCC(C)C2C)c1
InChIInChI=1S/C16H22ClNO2/c1-10-5-4-6-14(11(10)2)18-15-9-12(16(19)20-3)7-8-13(15)17/h7-11,14,18H,4-6H2,1-3H3
InChIKeyJLJKEQYEFCGEHQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.36
Rot. Bonds3

About methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate

methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate (PubChem CID 64761027) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate
PubChem CID64761027
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Namemethyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC2CCCC(C)C2C)c1
InChIInChI=1S/C16H22ClNO2/c1-10-5-4-6-14(11(10)2)18-15-9-12(16(19)20-3)7-8-13(15)17/h7-11,14,18H,4-6H2,1-3H3
InChIKeyJLJKEQYEFCGEHQ-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 61305643
2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid
CID 117027674
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate
CID 80559754
methyl 3-[(3-aminocyclopentyl)amino]-4-chlorobenzoate
CID 79462743
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909
2-chloro-5-[(2,3-dimethylcyclohexyl)amino]benzoic acid
CID 64761654
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 11917143
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
CID 3549796
4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 63510522
2-chloro-1-N-(2,3-dimethylcyclohexyl)benzene-1,4-diamine
CID 43115465

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate (CID 64761027) is methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC2CCCC(C)C2C)c1.
What is the InChIKey of methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate?
The InChIKey is JLJKEQYEFCGEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-10-5-4-6-14(11(10)2)18-15-9-12(16(19)20-3)7-8-13(15)17/h7-11,14,18H,4-6H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate?
methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate has a molecular weight of 295.81 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 64761027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).