4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid

C16H20N4O3 — CID 122004350

IUPAC4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCCC(=O)O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C16H20N4O3/c1-12(19-16(23)18-7-3-6-15(21)22)13-4-2-5-14(10-13)20-9-8-17-11-20/h2,4-5,8-12H,3,6-7H2,1H3,(H,21,22)(H2,18,19,23)
InChIKeyGDGRWCYFLMEYFU-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.10
Rot. Bonds7

About 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid

4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid (PubChem CID 122004350) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid
PubChem CID122004350
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCCC(=O)O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C16H20N4O3/c1-12(19-16(23)18-7-3-6-15(21)22)13-4-2-5-14(10-13)20-9-8-17-11-20/h2,4-5,8-12H,3,6-7H2,1H3,(H,21,22)(H2,18,19,23)
InChIKeyGDGRWCYFLMEYFU-UHFFFAOYSA-N
XLogP2.10
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide
CID 175743937
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-methylpentyl)urea
CID 33385512
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
1-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea
CID 95782892
3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95969130
1-(benzimidazol-1-yl)-3-[1-(3-imidazol-1-ylphenyl)ethyl]urea
CID 71990747
(2S,4S)-N-[1-(3-imidazol-1-ylphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637803
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid
CID 122000391
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
1-(3-imidazol-1-ylphenyl)ethanol
CID 50973411

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid (CID 122004350) is 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid is CC(NC(=O)NCCCC(=O)O)c1cccc(-n2ccnc2)c1.
What is the InChIKey of 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is GDGRWCYFLMEYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12(19-16(23)18-7-3-6-15(21)22)13-4-2-5-14(10-13)20-9-8-17-11-20/h2,4-5,8-12H,3,6-7H2,1H3,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid?
4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122004350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).