4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid

C16H22N2O4 — CID 122020291

IUPAC4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N(CCCCO)C2CC2)cc1
InChIInChI=1S/C16H22N2O4/c19-10-2-1-9-18(14-7-8-14)16(22)17-11-12-3-5-13(6-4-12)15(20)21/h3-6,14,19H,1-2,7-11H2,(H,17,22)(H,20,21)
InChIKeyRADKZBRFECROMI-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.83
Rot. Bonds8

About 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid

4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122020291) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122020291
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N(CCCCO)C2CC2)cc1
InChIInChI=1S/C16H22N2O4/c19-10-2-1-9-18(14-7-8-14)16(22)17-11-12-3-5-13(6-4-12)15(20)21/h3-6,14,19H,1-2,7-11H2,(H,17,22)(H,20,21)
InChIKeyRADKZBRFECROMI-UHFFFAOYSA-N
XLogP1.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]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

1-cyclopropyl-1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110895460
4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid
CID 122020246
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 110904170
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122019601
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020805
4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid
CID 54978380
1-(3-amino-3-sulfanylidenepropyl)-3-benzyl-1-cyclopropylurea
CID 107653524
N-cyclobutyl-4-(hydroxymethyl)-N-(3-hydroxypropyl)benzamide
CID 102866633
4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid
CID 122085075

Frequently Asked Questions

What is the IUPAC name of 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid (CID 122020291) is 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N(CCCCO)C2CC2)cc1.
What is the InChIKey of 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is RADKZBRFECROMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-10-2-1-9-18(14-7-8-14)16(22)17-11-12-3-5-13(6-4-12)15(20)21/h3-6,14,19H,1-2,7-11H2,(H,17,22)(H,20,21).
What are the key properties of 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).