3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid

C18H24N2O5 — CID 138001716

IUPAC3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(NC(=O)C(C)C(=O)O)cc1NC(=O)C1CCCCC1
InChIInChI=1S/C18H24N2O5/c1-11(18(23)24)16(21)19-13-8-9-15(25-2)14(10-13)20-17(22)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyFJFREELBCWFALE-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.87
Rot. Bonds6

About 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid

3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid (PubChem CID 138001716) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid
PubChem CID138001716
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(NC(=O)C(C)C(=O)O)cc1NC(=O)C1CCCCC1
InChIInChI=1S/C18H24N2O5/c1-11(18(23)24)16(21)19-13-8-9-15(25-2)14(10-13)20-17(22)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyFJFREELBCWFALE-UHFFFAOYSA-N
XLogP2.87
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3-amino-2-methylbutanoyl)amino]-2-methoxyphenyl]cyclohexanecarboxamide;hydrochloride
CID 120501094
N-[5-[(2-amino-2-phenylacetyl)amino]-2-methoxyphenyl]cyclohexanecarboxamide
CID 119327991
N-[3-(cyclohexanecarbonylamino)-4-methoxyphenyl]-3,5-dimethoxybenzamide
CID 51370675
N-[5-[(3-aminocyclopentanecarbonyl)amino]-2-methoxyphenyl]cyclohexanecarboxamide;hydrochloride
CID 119791343
N-(5-bromo-2-methoxyphenyl)cyclooctanecarboxamide
CID 65018183
N-(5-amino-2-methoxyphenyl)cyclohexanecarboxamide
CID 16773964
2-amino-N-[3-(cyclohexanecarbonylamino)-4-methoxyphenyl]benzamide;hydrochloride
CID 119945563
N-(5-acetamido-2-methoxyphenyl)-1-acetylpiperidine-4-carboxamide
CID 43004509
N-(4-acetamido-3-methoxyphenyl)cyclohexanecarboxamide
CID 53491142
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
2-(cyclohexanecarbonylamino)-N-(3,4-dimethoxyphenyl)benzamide
CID 110602595
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid (CID 138001716) is 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid is COc1ccc(NC(=O)C(C)C(=O)O)cc1NC(=O)C1CCCCC1.
What is the InChIKey of 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is FJFREELBCWFALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-11(18(23)24)16(21)19-13-8-9-15(25-2)14(10-13)20-17(22)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid?
3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexanecarbonylamino)-4-methoxyanilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 138001716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).