2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid

C15H20N2O3 — CID 130296548

IUPAC2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1C(=O)NNc1ccccc1
InChIInChI=1S/C15H20N2O3/c18-14(17-16-11-7-3-1-4-8-11)12-9-5-2-6-10-13(12)15(19)20/h1,3-4,7-8,12-13,16H,2,5-6,9-10H2,(H,17,18)(H,19,20)
InChIKeyJHPNRSFMUWOPHM-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.41
Rot. Bonds4

About 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid

2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid (PubChem CID 130296548) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid
PubChem CID130296548
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1C(=O)NNc1ccccc1
InChIInChI=1S/C15H20N2O3/c18-14(17-16-11-7-3-1-4-8-11)12-9-5-2-6-10-13(12)15(19)20/h1,3-4,7-8,12-13,16H,2,5-6,9-10H2,(H,17,18)(H,19,20)
InChIKeyJHPNRSFMUWOPHM-UHFFFAOYSA-N
XLogP2.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid
CID 139315380
N'-phenylcyclohexanecarbohydrazide
CID 544018
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839040
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
2-[(benzylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 5074302
2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2884537
(2R)-N'-phenylpiperidine-2-carbohydrazide
CID 124707340

Frequently Asked Questions

What is the IUPAC name of 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid (CID 130296548) is 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1C(=O)NNc1ccccc1.
What is the InChIKey of 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid?
The InChIKey is JHPNRSFMUWOPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(17-16-11-7-3-1-4-8-11)12-9-5-2-6-10-13(12)15(19)20/h1,3-4,7-8,12-13,16H,2,5-6,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid?
2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 130296548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).