1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea

C20H22N4O2 — CID 55740162

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
SMILESO=C(NCCCn1cnc2ccccc21)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H22N4O2/c25-20(22-13-16-12-15-6-1-4-9-19(15)26-16)21-10-5-11-24-14-23-17-7-2-3-8-18(17)24/h1-4,6-9,14,16H,5,10-13H2,(H2,21,22,25)
InChIKeyZMIIXFLVRLFXDL-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.73
Rot. Bonds6

About 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea

1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea (PubChem CID 55740162) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
PubChem CID55740162
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
SMILESO=C(NCCCn1cnc2ccccc21)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H22N4O2/c25-20(22-13-16-12-15-6-1-4-9-19(15)26-16)21-10-5-11-24-14-23-17-7-2-3-8-18(17)24/h1-4,6-9,14,16H,5,10-13H2,(H2,21,22,25)
InChIKeyZMIIXFLVRLFXDL-UHFFFAOYSA-N
XLogP2.73
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 51078485
(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94491723
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 94181052
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-imidazol-1-ylethyl)urea
CID 51083645
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(5-methoxypentyl)urea
CID 86870911
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839615
(2S)-4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839616
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120857
(5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94035740
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea (CID 55740162) is 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea is O=C(NCCCn1cnc2ccccc21)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The InChIKey is ZMIIXFLVRLFXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-20(22-13-16-12-15-6-1-4-9-19(15)26-16)21-10-5-11-24-14-23-17-7-2-3-8-18(17)24/h1-4,6-9,14,16H,5,10-13H2,(H2,21,22,25).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea has a molecular weight of 350.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea is sourced from PubChem (CID 55740162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).