1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea

C16H24N4O2 — CID 110894452

IUPAC1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
SMILESCCC(CO)NC(=O)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H24N4O2/c1-3-13(11-21)19-16(22)17-9-6-10-20-12(2)18-14-7-4-5-8-15(14)20/h4-5,7-8,13,21H,3,6,9-11H2,1-2H3,(H2,17,19,22)
InChIKeyGQUMBTHBQDOMEW-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.80
Rot. Bonds7

About 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea

1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea (PubChem CID 110894452) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
PubChem CID110894452
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
SMILESCCC(CO)NC(=O)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H24N4O2/c1-3-13(11-21)19-16(22)17-9-6-10-20-12(2)18-14-7-4-5-8-15(14)20/h4-5,7-8,13,21H,3,6,9-11H2,1-2H3,(H2,17,19,22)
InChIKeyGQUMBTHBQDOMEW-UHFFFAOYSA-N
XLogP1.80
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111454104
1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110909997
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
N-[3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propylamino]-1-oxopentan-2-yl]benzamide
CID 55340414
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 111618398
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340390
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47082344
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-thiophen-2-ylacetamide
CID 51711691
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111352604
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352166

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea (CID 110894452) is 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea is CCC(CO)NC(=O)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The InChIKey is GQUMBTHBQDOMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-3-13(11-21)19-16(22)17-9-6-10-20-12(2)18-14-7-4-5-8-15(14)20/h4-5,7-8,13,21H,3,6,9-11H2,1-2H3,(H2,17,19,22).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea has a molecular weight of 304.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea is sourced from PubChem (CID 110894452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).