4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid

C18H25NO4 — CID 174507866

IUPAC4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C18H25NO4/c20-16(21)7-4-12-19-18(23)15-10-8-14(9-11-15)17(22)13-5-2-1-3-6-13/h8-11,13,17,22H,1-7,12H2,(H,19,23)(H,20,21)
InChIKeyZLCGODAXSZYKQC-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.89
Rot. Bonds7

About 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid

4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid (PubChem CID 174507866) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid
PubChem CID174507866
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C18H25NO4/c20-16(21)7-4-12-19-18(23)15-10-8-14(9-11-15)17(22)13-5-2-1-3-6-13/h8-11,13,17,22H,1-7,12H2,(H,19,23)(H,20,21)
InChIKeyZLCGODAXSZYKQC-UHFFFAOYSA-N
XLogP2.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[[4-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122022013
N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]benzamide
CID 119591993
4-[[cyclohexyl(phenyl)methyl]amino]butanoic acid
CID 60782540
4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid
CID 174567047
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465580
ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate
CID 45112645
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
N-(3-cyclohexyloxypropyl)-4-propan-2-ylbenzamide
CID 134029978
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid (CID 174507866) is 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ccc(C(O)C2CCCCC2)cc1.
What is the InChIKey of 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid?
The InChIKey is ZLCGODAXSZYKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c20-16(21)7-4-12-19-18(23)15-10-8-14(9-11-15)17(22)13-5-2-1-3-6-13/h8-11,13,17,22H,1-7,12H2,(H,19,23)(H,20,21).
What are the key properties of 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid?
4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 174507866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).