1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea

C14H18N4O — CID 107653232

IUPAC1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea
SMILESO=C(NCCCc1ncc[nH]1)NCc1ccccc1
InChIInChI=1S/C14H18N4O/c19-14(18-11-12-5-2-1-3-6-12)17-8-4-7-13-15-9-10-16-13/h1-3,5-6,9-10H,4,7-8,11H2,(H,15,16)(H2,17,18,19)
InChIKeyVUPCLZXKTASRKG-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.84
Rot. Bonds6

About 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea

1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea (PubChem CID 107653232) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea
PubChem CID107653232
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea
SMILESO=C(NCCCc1ncc[nH]1)NCc1ccccc1
InChIInChI=1S/C14H18N4O/c19-14(18-11-12-5-2-1-3-6-12)17-8-4-7-13-15-9-10-16-13/h1-3,5-6,9-10H,4,7-8,11H2,(H,15,16)(H2,17,18,19)
InChIKeyVUPCLZXKTASRKG-UHFFFAOYSA-N
XLogP1.84
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid
CID 64524727
1-cyclobutyl-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 116657997
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide
CID 114036178
2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 64523153
(2S)-2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 64525321
1-benzyl-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 49470436
1-(1H-indol-5-ylmethyl)-3-(3-phenylpropyl)urea
CID 118398454
2-(2-phenylethyl)-1H-imidazole;hydrochloride
CID 67183879
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
5-(benzylcarbamoylamino)pentanamide
CID 106235188

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea?
The IUPAC name of 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea (CID 107653232) is 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea?
The canonical SMILES for 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea is O=C(NCCCc1ncc[nH]1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea?
The InChIKey is VUPCLZXKTASRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c19-14(18-11-12-5-2-1-3-6-12)17-8-4-7-13-15-9-10-16-13/h1-3,5-6,9-10H,4,7-8,11H2,(H,15,16)(H2,17,18,19).
What are the key properties of 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea?
1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea has a molecular weight of 258.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea is sourced from PubChem (CID 107653232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).