3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea

C17H24N4O — CID 56787596

IUPAC3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea
SMILESCN(CC1CCC1)C(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C17H24N4O/c1-20(12-14-6-4-7-14)17(22)18-10-5-11-21-13-19-15-8-2-3-9-16(15)21/h2-3,8-9,13-14H,4-7,10-12H2,1H3,(H,18,22)
InChIKeySMBYVSDGLXNZKO-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.87
Rot. Bonds6

About 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea

3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea (PubChem CID 56787596) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea
PubChem CID56787596
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea
SMILESCN(CC1CCC1)C(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C17H24N4O/c1-20(12-14-6-4-7-14)17(22)18-10-5-11-21-13-19-15-8-2-3-9-16(15)21/h2-3,8-9,13-14H,4-7,10-12H2,1H3,(H,18,22)
InChIKeySMBYVSDGLXNZKO-UHFFFAOYSA-N
XLogP2.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 51274415
1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea
CID 112831559
3-[3-(benzimidazol-1-yl)propyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea
CID 134001610
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
2-[3-(benzimidazol-1-yl)propylcarbamoyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55457371
(2R)-N-[3-(benzimidazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 103813325
2-[(2R)-1-acetylpiperidin-2-yl]-N-[3-(benzimidazol-1-yl)propyl]acetamide
CID 95158428
2-[(2S)-1-acetylpiperidin-2-yl]-N-[3-(benzimidazol-1-yl)propyl]acetamide
CID 95158429
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242
N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211637
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629
N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide
CID 91956165

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea?
The IUPAC name of 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea (CID 56787596) is 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea.
What is the SMILES notation for 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea?
The canonical SMILES for 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea is CN(CC1CCC1)C(=O)NCCCn1cnc2ccccc21.
What is the InChIKey of 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea?
The InChIKey is SMBYVSDGLXNZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-20(12-14-6-4-7-14)17(22)18-10-5-11-21-13-19-15-8-2-3-9-16(15)21/h2-3,8-9,13-14H,4-7,10-12H2,1H3,(H,18,22).
What are the key properties of 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea?
3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea has a molecular weight of 300.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea is sourced from PubChem (CID 56787596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).