1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea

C20H24N4O — CID 48915751

IUPAC1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1
InChIInChI=1S/C20H24N4O/c1-2-3-12-21-20(25)22-13-16-8-10-17(11-9-16)14-24-15-23-18-6-4-5-7-19(18)24/h4-11,15H,2-3,12-14H2,1H3,(H2,21,22,25)
InChIKeyJHBSPBQGQVBMKT-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.68
Rot. Bonds7

About 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea (PubChem CID 48915751) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
PubChem CID48915751
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1
InChIInChI=1S/C20H24N4O/c1-2-3-12-21-20(25)22-13-16-8-10-17(11-9-16)14-24-15-23-18-6-4-5-7-19(18)24/h4-11,15H,2-3,12-14H2,1H3,(H2,21,22,25)
InChIKeyJHBSPBQGQVBMKT-UHFFFAOYSA-N
XLogP3.68
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51291154
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 60604713
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447048
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate
CID 146146014
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-butyl-6-oxopyridazine-3-carboxamide
CID 49047307
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-hydroxycyclobutane-1-carboxamide
CID 99777967
1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51291145
1-acetamido-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 49046964
3-amino-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 49086261
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-imidazol-1-ylpropanamide
CID 49046843
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629431

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea?
The IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea (CID 48915751) is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea.
What is the SMILES notation for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea?
The canonical SMILES for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea is CCCCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea?
The InChIKey is JHBSPBQGQVBMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-2-3-12-21-20(25)22-13-16-8-10-17(11-9-16)14-24-15-23-18-6-4-5-7-19(18)24/h4-11,15H,2-3,12-14H2,1H3,(H2,21,22,25).
What are the key properties of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea?
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea has a molecular weight of 336.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea is sourced from PubChem (CID 48915751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).