4-[(adamantane-1-carbonylamino)methyl]benzoic acid

C19H23NO3 — CID 4962855

IUPAC4-[(adamantane-1-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H23NO3/c21-17(22)16-3-1-12(2-4-16)11-20-18(23)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H,20,23)(H,21,22)
InChIKeyMWRRKIOCVXHVSL-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.22
Rot. Bonds4

About 4-[(adamantane-1-carbonylamino)methyl]benzoic acid

4-[(adamantane-1-carbonylamino)methyl]benzoic acid (PubChem CID 4962855) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(adamantane-1-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(adamantane-1-carbonylamino)methyl]benzoic acid
PubChem CID4962855
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[(adamantane-1-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H23NO3/c21-17(22)16-3-1-12(2-4-16)11-20-18(23)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H,20,23)(H,21,22)
InChIKeyMWRRKIOCVXHVSL-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(adamantane-1-carbonylamino)methyl]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

Related Compounds

4-(Acetamidomethyl)benzoic acid
CID 506064
2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
N-benzhydryl-4-(hydroxymethyl)benzamide
CID 2451102
Methyl4-{[(adamantan-1-yl)formamido]methyl}benzoate
CID 4472628
2-Hydroxy-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)benzamide
CID 8923901
4'-Chloro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-4-carboxylic acid
CID 11690372
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
4-((4-tert-Butylbenzamido)methyl)benzoic acid
CID 17360242
4-[4-(3-Adamantan-1-yl-ureido)-piperidine-1-carbonyl]-benzoic acid
CID 44416791
4-{4-[(3-Adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid
CID 44417226
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(isopentylcarbamoyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764881

Frequently Asked Questions

What is the IUPAC name of 4-[(adamantane-1-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(adamantane-1-carbonylamino)methyl]benzoic acid (CID 4962855) is 4-[(adamantane-1-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(adamantane-1-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(adamantane-1-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[(adamantane-1-carbonylamino)methyl]benzoic acid?
The InChIKey is MWRRKIOCVXHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-17(22)16-3-1-12(2-4-16)11-20-18(23)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H,20,23)(H,21,22).
What are the key properties of 4-[(adamantane-1-carbonylamino)methyl]benzoic acid?
4-[(adamantane-1-carbonylamino)methyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(adamantane-1-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 4962855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).