4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid

C20H25NO3 — CID 119181033

IUPAC4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO3/c22-18(6-3-13-1-4-17(5-2-13)19(23)24)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2,(H,21,22)(H,23,24)
InChIKeyGMJNWCMSBRLEQL-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.40
Rot. Bonds5

About 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid

4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid (PubChem CID 119181033) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
PubChem CID119181033
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO3/c22-18(6-3-13-1-4-17(5-2-13)19(23)24)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2,(H,21,22)(H,23,24)
InChIKeyGMJNWCMSBRLEQL-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide
CID 19038183
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(1-adamantyl)-3-[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]propanamide
CID 122193992
N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
CID 120692331
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517
4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
CID 136552062
4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
CID 125153020
N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839
1-[2-(1-adamantylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502485

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid (CID 119181033) is 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid?
The InChIKey is GMJNWCMSBRLEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c22-18(6-3-13-1-4-17(5-2-13)19(23)24)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2,(H,21,22)(H,23,24).
What are the key properties of 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid?
4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119181033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).