2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid

C12H20N4O3 — CID 63293866

IUPAC2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCc1nccn1C)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-4-5-9(11(17)18)15-12(19)14-8-10-13-6-7-16(10)2/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyQPDQOOBGZWQXLM-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.86
Rot. Bonds7

About 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid

2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 63293866) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid
PubChem CID63293866
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCc1nccn1C)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-4-5-9(11(17)18)15-12(19)14-8-10-13-6-7-16(10)2/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyQPDQOOBGZWQXLM-UHFFFAOYSA-N
XLogP0.86
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic 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

2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(1,2-oxazol-5-ylmethylcarbamoylamino)hexanoic acid
CID 106421211
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 81069374
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
CID 107146507
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid (CID 63293866) is 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid is CCCCC(NC(=O)NCc1nccn1C)C(=O)O.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is QPDQOOBGZWQXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-4-5-9(11(17)18)15-12(19)14-8-10-13-6-7-16(10)2/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid?
2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 63293866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).