methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate

C16H22N2O3 — CID 120619655

IUPACmethyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(N)ccc2C)CCCCC1
InChIInChI=1S/C16H22N2O3/c1-11-6-7-12(17)10-13(11)14(19)18-16(15(20)21-2)8-4-3-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3,(H,18,19)
InChIKeySGIWLQNUOFWRLY-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.18
Rot. Bonds3

About methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate

methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 120619655) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID120619655
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(N)ccc2C)CCCCC1
InChIInChI=1S/C16H22N2O3/c1-11-6-7-12(17)10-13(11)14(19)18-16(15(20)21-2)8-4-3-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3,(H,18,19)
InChIKeySGIWLQNUOFWRLY-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702
methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate
CID 30806055
1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 75460812
ethyl 1-[[5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoyl]amino]cyclohexane-1-carboxylate
CID 55969080
5-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzamide
CID 115357784
5-amino-N-carbamoyl-2-methylbenzamide
CID 130015000
5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride
CID 120619239
methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 25467190
5-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylbenzamide
CID 62527243
methyl 2-[(5-amino-2-methylbenzoyl)amino]acetate
CID 61291717
1-[(2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341683
methyl 1-[(5-methylpyridine-3-carbonyl)amino]cyclopentane-1-carboxylate
CID 71995092

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate (CID 120619655) is methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cc(N)ccc2C)CCCCC1.
What is the InChIKey of methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is SGIWLQNUOFWRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-6-7-12(17)10-13(11)14(19)18-16(15(20)21-2)8-4-3-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3,(H,18,19).
What are the key properties of methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 120619655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).