1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea

C17H18N4O3 — CID 25056225

IUPAC1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc3nc[nH]c3c2)cc1OC
InChIInChI=1S/C17H18N4O3/c1-23-15-6-3-11(7-16(15)24-2)9-18-17(22)21-12-4-5-13-14(8-12)20-10-19-13/h3-8,10H,9H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKeyBZEJGWYFKLLLCW-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.90
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea

1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 25056225) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID25056225
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc3nc[nH]c3c2)cc1OC
InChIInChI=1S/C17H18N4O3/c1-23-15-6-3-11(7-16(15)24-2)9-18-17(22)21-12-4-5-13-14(8-12)20-10-19-13/h3-8,10H,9H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKeyBZEJGWYFKLLLCW-UHFFFAOYSA-N
XLogP2.90
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 17424349
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870768
N-[(3-acetamido-4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110794398
2-[4-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]-N-methylacetamide
CID 38216970
1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896754
1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
CID 108866298
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411
1-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884279
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 108886053

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 25056225) is 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc3nc[nH]c3c2)cc1OC.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is BZEJGWYFKLLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-23-15-6-3-11(7-16(15)24-2)9-18-17(22)21-12-4-5-13-14(8-12)20-10-19-13/h3-8,10H,9H2,1-2H3,(H,19,20)(H2,18,21,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 326.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 25056225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).