methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate

C15H20N2O3 — CID 139798702

IUPACmethyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2N)CCCCC1
InChIInChI=1S/C15H20N2O3/c1-20-14(19)15(9-5-2-6-10-15)17-13(18)11-7-3-4-8-12(11)16/h3-4,7-8H,2,5-6,9-10,16H2,1H3,(H,17,18)
InChIKeyVQAKJRXXKYTXPC-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.87
Rot. Bonds3

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

methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 139798702) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID139798702
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2N)CCCCC1
InChIInChI=1S/C15H20N2O3/c1-20-14(19)15(9-5-2-6-10-15)17-13(18)11-7-3-4-8-12(11)16/h3-4,7-8H,2,5-6,9-10,16H2,1H3,(H,17,18)
InChIKeyVQAKJRXXKYTXPC-UHFFFAOYSA-N
XLogP1.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.87
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-iodobenzoyl)amino]cycloheptane-1-carboxylate
CID 30806055
methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 120619655
methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 39118078
methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate
CID 120608576
methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate
CID 3483088
2-amino-N-(1-cyanocyclohexyl)benzamide
CID 110474346
methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 46603286
methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 162200373
1-[(2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341683
3-methoxy-N-[1-(2-methoxybenzoyl)cyclohexyl]-2-methylbenzamide
CID 10385185
2-amino-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]benzamide
CID 119945992
methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 25467190

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate (CID 139798702) is methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccccc2N)CCCCC1.
What is the InChIKey of methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is VQAKJRXXKYTXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-14(19)15(9-5-2-6-10-15)17-13(18)11-7-3-4-8-12(11)16/h3-4,7-8H,2,5-6,9-10,16H2,1H3,(H,17,18).
What are the key properties of methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 139798702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).