3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea

C17H17FN4O2 — CID 30299770

IUPAC3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)Nn2cnc3ccccc32)cc1F
InChIInChI=1S/C17H17FN4O2/c1-21(10-12-7-8-16(24-2)13(18)9-12)17(23)20-22-11-19-14-5-3-4-6-15(14)22/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeyWMKJMMVDLKEIMQ-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.98
Rot. Bonds4

About 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea

3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 30299770) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
PubChem CID30299770
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)Nn2cnc3ccccc32)cc1F
InChIInChI=1S/C17H17FN4O2/c1-21(10-12-7-8-16(24-2)13(18)9-12)17(23)20-22-11-19-14-5-3-4-6-15(14)22/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeyWMKJMMVDLKEIMQ-UHFFFAOYSA-N
XLogP2.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(benzimidazol-1-yl)-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134033080
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 17496098
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
4-(benzimidazol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 18111635
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
CID 17489631
2-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78796966
3-[(4-fluorobenzoyl)amino]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 18144096
N-[3-[[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]amino]-2-methylphenyl]butanamide
CID 86843918
3-(ethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 62835854
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea
CID 134006475

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea (CID 30299770) is 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)Nn2cnc3ccccc32)cc1F.
What is the InChIKey of 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is WMKJMMVDLKEIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-21(10-12-7-8-16(24-2)13(18)9-12)17(23)20-22-11-19-14-5-3-4-6-15(14)22/h3-9,11H,10H2,1-2H3,(H,20,23).
What are the key properties of 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea?
3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 328.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 30299770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).