2-(adamantane-1-carbonylamino)benzoic acid

C18H21NO3 — CID 2847479

IUPAC2-(adamantane-1-carbonylamino)benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21)
InChIKeyXKZLSYWCDJZTMW-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.54
Rot. Bonds3

About 2-(adamantane-1-carbonylamino)benzoic acid

2-(adamantane-1-carbonylamino)benzoic acid (PubChem CID 2847479) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(adamantane-1-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonylamino)benzoic acid
PubChem CID2847479
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-(adamantane-1-carbonylamino)benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21)
InChIKeyXKZLSYWCDJZTMW-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(adamantane-1-carbonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonylamino)benzoic acid?
The IUPAC name of 2-(adamantane-1-carbonylamino)benzoic acid (CID 2847479) is 2-(adamantane-1-carbonylamino)benzoic acid.
What is the SMILES notation for 2-(adamantane-1-carbonylamino)benzoic acid?
The canonical SMILES for 2-(adamantane-1-carbonylamino)benzoic acid is O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonylamino)benzoic acid?
The InChIKey is XKZLSYWCDJZTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21).
What are the key properties of 2-(adamantane-1-carbonylamino)benzoic acid?
2-(adamantane-1-carbonylamino)benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonylamino)benzoic acid is sourced from PubChem (CID 2847479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).