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

C13H18N4O3 — CID 107497903

IUPAC1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESC=CCN(C(=O)NCCn1cnc(C(=O)O)c1)C1CC1
InChIInChI=1S/C13H18N4O3/c1-2-6-17(10-3-4-10)13(20)14-5-7-16-8-11(12(18)19)15-9-16/h2,8-10H,1,3-7H2,(H,14,20)(H,18,19)
InChIKeyPDBXCZZHCKXEEB-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.94
Rot. Bonds7

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

1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497903) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497903
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESC=CCN(C(=O)NCCn1cnc(C(=O)O)c1)C1CC1
InChIInChI=1S/C13H18N4O3/c1-2-6-17(10-3-4-10)13(20)14-5-7-16-8-11(12(18)19)15-9-16/h2,8-10H,1,3-7H2,(H,14,20)(H,18,19)
InChIKeyPDBXCZZHCKXEEB-UHFFFAOYSA-N
XLogP0.94
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.94
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-[[cyclopropyl(ethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496897
1-[2-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497710
1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497894
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107498598
1-[2-[[cyclopropylmethyl(propyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497150
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid
CID 107496991
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[(2,3-dimethylpiperidine-1-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497496
1-[2-[[2-(cyclopropylamino)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107500551
1-[2-(1-cyclopropylethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496939

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107497903) is 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is C=CCN(C(=O)NCCn1cnc(C(=O)O)c1)C1CC1.
What is the InChIKey of 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is PDBXCZZHCKXEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-2-6-17(10-3-4-10)13(20)14-5-7-16-8-11(12(18)19)15-9-16/h2,8-10H,1,3-7H2,(H,14,20)(H,18,19).
What are the key properties of 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).