1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea

C16H23N5O — CID 135329820

IUPAC1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1cccc(-c2cnc(N)[nH]2)c1
InChIInChI=1S/C16H23N5O/c1-2-3-4-5-9-18-16(22)20-13-8-6-7-12(10-13)14-11-19-15(17)21-14/h6-8,10-11H,2-5,9H2,1H3,(H3,17,19,21)(H2,18,20,22)
InChIKeyJYDRQVDKKBQRDJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.36
Rot. Bonds7

About 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea

1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea (PubChem CID 135329820) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea.

Molecular Properties

Compound Name1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea
PubChem CID135329820
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1cccc(-c2cnc(N)[nH]2)c1
InChIInChI=1S/C16H23N5O/c1-2-3-4-5-9-18-16(22)20-13-8-6-7-12(10-13)14-11-19-15(17)21-14/h6-8,10-11H,2-5,9H2,1H3,(H3,17,19,21)(H2,18,20,22)
InChIKeyJYDRQVDKKBQRDJ-UHFFFAOYSA-N
XLogP3.36
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-ethylhexanamide;hydrochloride
CID 68896503
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3-cyanophenyl)urea
CID 135329895
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-cyclohexylurea
CID 135329900
3-(pentylcarbamoylamino)benzamide
CID 47033052
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
CID 135329823
1-dodecyl-3-phenylurea
CID 3697946
3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-1-(3,4-dimethylphenyl)-1-phenylurea
CID 135329834
1-(3H-benzimidazol-5-yl)-3-dodecylurea
CID 58973015
1-[3-(1H-imidazol-2-yl)phenyl]-3-propylurea
CID 110748430
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
5-(2-amino-1H-imidazol-5-yl)-N-hexylpentanamide
CID 25178089

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea?
The IUPAC name of 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea (CID 135329820) is 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea.
What is the SMILES notation for 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea?
The canonical SMILES for 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea is CCCCCCNC(=O)Nc1cccc(-c2cnc(N)[nH]2)c1.
What is the InChIKey of 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea?
The InChIKey is JYDRQVDKKBQRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-2-3-4-5-9-18-16(22)20-13-8-6-7-12(10-13)14-11-19-15(17)21-14/h6-8,10-11H,2-5,9H2,1H3,(H3,17,19,21)(H2,18,20,22).
What are the key properties of 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea?
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea has a molecular weight of 301.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea is sourced from PubChem (CID 135329820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).