1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea

C18H22N4O2 — CID 71865739

IUPAC1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea
SMILESCc1nccn1CCCNC(=O)N(C)Cc1cc2ccccc2o1
InChIInChI=1S/C18H22N4O2/c1-14-19-9-11-22(14)10-5-8-20-18(23)21(2)13-16-12-15-6-3-4-7-17(15)24-16/h3-4,6-7,9,11-12H,5,8,10,13H2,1-2H3,(H,20,23)
InChIKeyQQQHEMANCFUMQY-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.17
Rot. Bonds6

About 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea

1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea (PubChem CID 71865739) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea
PubChem CID71865739
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea
SMILESCc1nccn1CCCNC(=O)N(C)Cc1cc2ccccc2o1
InChIInChI=1S/C18H22N4O2/c1-14-19-9-11-22(14)10-5-8-20-18(23)21(2)13-16-12-15-6-3-4-7-17(15)24-16/h3-4,6-7,9,11-12H,5,8,10,13H2,1-2H3,(H,20,23)
InChIKeyQQQHEMANCFUMQY-UHFFFAOYSA-N
XLogP3.17
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
CID 122018707
1-ethyl-1-methyl-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 71868078
1-(1-benzofuran-2-ylmethyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methylurea
CID 71982720
1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]urea
CID 146103401
1-(1-benzofuran-2-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 43797958
N-(1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 110745356
1-(1-benzofuran-2-ylmethyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylurea
CID 71982725
3-(1-benzofuran-2-ylmethyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 146084461
1-(1-benzofuran-2-ylmethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-methylurea
CID 71865742
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890
1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea
CID 97257545
N-(1-benzofuran-2-ylmethyl)-2-fluoro-N-methylbenzamide
CID 110732902

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea (CID 71865739) is 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea is Cc1nccn1CCCNC(=O)N(C)Cc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea?
The InChIKey is QQQHEMANCFUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14-19-9-11-22(14)10-5-8-20-18(23)21(2)13-16-12-15-6-3-4-7-17(15)24-16/h3-4,6-7,9,11-12H,5,8,10,13H2,1-2H3,(H,20,23).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea?
1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea has a molecular weight of 326.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 71865739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).