1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H18N2O4 — CID 166242194

IUPAC1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2(C(=O)O)CC=CCC2)cc1N
InChIInChI=1S/C15H18N2O4/c1-21-12-6-5-10(9-11(12)16)17-13(18)15(14(19)20)7-3-2-4-8-15/h2-3,5-6,9H,4,7-8,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyDXYZOOUBRNIYKI-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.03
Rot. Bonds4

About 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166242194) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID166242194
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2(C(=O)O)CC=CCC2)cc1N
InChIInChI=1S/C15H18N2O4/c1-21-12-6-5-10(9-11(12)16)17-13(18)15(14(19)20)7-3-2-4-8-15/h2-3,5-6,9H,4,7-8,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyDXYZOOUBRNIYKI-UHFFFAOYSA-N
XLogP2.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
N-(3-amino-4-methoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 119420158
1-acetamido-N-(3-amino-4-methoxyphenyl)cyclohexane-1-carboxamide
CID 119418958
N-(3-amino-4-methoxyphenyl)-1-benzylcyclobutane-1-carboxamide;hydrochloride
CID 119420360
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
N-(3-amino-4-methoxyphenyl)-1-(4-bromophenyl)cyclobutane-1-carboxamide;hydrochloride
CID 119420007
N-(3-amino-4-methoxyphenyl)-4-(4-methylphenyl)oxane-4-carboxamide
CID 119419519
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
N-(3-amino-4-methoxyphenyl)-1-(3-chlorophenyl)cyclopentane-1-carboxamide
CID 119420235
N-(3-amino-4-methoxyphenyl)benzamide;molecular nitrogen
CID 174994775
N-(3-amino-4-methoxyphenyl)but-2-enamide
CID 74885559
N-(3-amino-4-methoxyphenyl)but-2-ynamide
CID 107990049

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 166242194) is 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(NC(=O)C2(C(=O)O)CC=CCC2)cc1N.
What is the InChIKey of 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DXYZOOUBRNIYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-12-6-5-10(9-11(12)16)17-13(18)15(14(19)20)7-3-2-4-8-15/h2-3,5-6,9H,4,7-8,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166242194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).