2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid

C17H24N2O3 — CID 139315380

IUPAC2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)C(C(=O)NNc2ccccc2)CC1
InChIInChI=1S/C17H24N2O3/c1-17(2)10-8-13(14(9-11-17)16(21)22)15(20)19-18-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAHQIOZAHODCZDK-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.05
Rot. Bonds4

About 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid

2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid (PubChem CID 139315380) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid
PubChem CID139315380
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)C(C(=O)NNc2ccccc2)CC1
InChIInChI=1S/C17H24N2O3/c1-17(2)10-8-13(14(9-11-17)16(21)22)15(20)19-18-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAHQIOZAHODCZDK-UHFFFAOYSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid?
The IUPAC name of 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid (CID 139315380) is 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid is CC1(C)CCC(C(=O)O)C(C(=O)NNc2ccccc2)CC1.
What is the InChIKey of 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid?
The InChIKey is AHQIOZAHODCZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2)10-8-13(14(9-11-17)16(21)22)15(20)19-18-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid?
2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinocarbamoyl)-5,5-dimethylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 139315380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).