1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea

C18H28N4O2 — CID 111120857

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C18H28N4O2/c1-4-14(2)18(3,24)12-20-17(23)19-10-7-11-22-13-21-15-8-5-6-9-16(15)22/h5-6,8-9,13-14,24H,4,7,10-12H2,1-3H3,(H2,19,20,23)
InChIKeyYABUSTNGAGMSRG-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.52
Rot. Bonds8

About 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea

1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea (PubChem CID 111120857) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
PubChem CID111120857
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C18H28N4O2/c1-4-14(2)18(3,24)12-20-17(23)19-10-7-11-22-13-21-15-8-5-6-9-16(15)22/h5-6,8-9,13-14,24H,4,7,10-12H2,1-3H3,(H2,19,20,23)
InChIKeyYABUSTNGAGMSRG-UHFFFAOYSA-N
XLogP2.52
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.52
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

N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 58355435
N-[2-(1-benzylbenzimidazol-2-yl)ethyl]propanamide
CID 718241
2-methyl-N-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]propanamide
CID 955340
N-hexylbenzimidazole-1-carboxamide
CID 44306090
N-(4-phenylbutyl)benzimidazole-1-carboxamide
CID 137661220
4-Benzoimidazol-1-yl-piperidine-1-carboxylic acid cyclohexylamide
CID 651374
2-methyl-N-{2-[1-(2-phenylethyl)-1H-benzimidazol-2-yl]ethyl}propanamide
CID 955335
N-{2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl}propanamide
CID 3236998
N-[1-(1-butyl-1H-benzimidazol-2-yl)pentyl]acetamide
CID 3237296
N-[1-(1-propyl-1H-benzimidazol-2-yl)pentyl]acetamide
CID 3241746
2,2-dimethyl-N-{2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl}propanamide
CID 3243594
N-[(1-pentylbenzimidazol-2-yl)methyl]propanamide
CID 3925182

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea (CID 111120857) is 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea is CCC(C)C(C)(O)CNC(=O)NCCCn1cnc2ccccc21.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The InChIKey is YABUSTNGAGMSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-14(2)18(3,24)12-20-17(23)19-10-7-11-22-13-21-15-8-5-6-9-16(15)22/h5-6,8-9,13-14,24H,4,7,10-12H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea has a molecular weight of 332.45 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea is sourced from PubChem (CID 111120857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).