1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid

C12H18N4O3 — CID 107497894

IUPAC1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESC=CCN(CC)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H18N4O3/c1-3-6-16(4-2)12(19)13-5-7-15-8-10(11(17)18)14-9-15/h3,8-9H,1,4-7H2,2H3,(H,13,19)(H,17,18)
InChIKeyAUIDXAYROLHVCV-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.80
Rot. Bonds7

About 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497894) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497894
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESC=CCN(CC)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H18N4O3/c1-3-6-16(4-2)12(19)13-5-7-15-8-10(11(17)18)14-9-15/h3,8-9H,1,4-7H2,2H3,(H,13,19)(H,17,18)
InChIKeyAUIDXAYROLHVCV-UHFFFAOYSA-N
XLogP0.80
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497903
1-[2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107498598
1-[2-[[cyclopropyl(ethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496897
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-[[cyclopropylmethyl(propyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497150
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497349
1-[2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497167
1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497302

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107497894) is 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is C=CCN(CC)C(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is AUIDXAYROLHVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-6-16(4-2)12(19)13-5-7-15-8-10(11(17)18)14-9-15/h3,8-9H,1,4-7H2,2H3,(H,13,19)(H,17,18).
What are the key properties of 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).