1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea

C17H18N4O4 — CID 118709929

IUPAC1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2ccc(Oc3ccc(OC)c(OC)c3)cc2[nH]1
InChIInChI=1S/C17H18N4O4/c1-18-17(22)21-16-19-12-6-4-10(8-13(12)20-16)25-11-5-7-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H3,18,19,20,21,22)
InChIKeySVTOWQADWJRTHN-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.12
Rot. Bonds5

About 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea

1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea (PubChem CID 118709929) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea
PubChem CID118709929
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2ccc(Oc3ccc(OC)c(OC)c3)cc2[nH]1
InChIInChI=1S/C17H18N4O4/c1-18-17(22)21-16-19-12-6-4-10(8-13(12)20-16)25-11-5-7-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H3,18,19,20,21,22)
InChIKeySVTOWQADWJRTHN-UHFFFAOYSA-N
XLogP3.12
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea?
The IUPAC name of 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea (CID 118709929) is 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea.
What is the SMILES notation for 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea?
The canonical SMILES for 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea is CNC(=O)Nc1nc2ccc(Oc3ccc(OC)c(OC)c3)cc2[nH]1.
What is the InChIKey of 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea?
The InChIKey is SVTOWQADWJRTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-18-17(22)21-16-19-12-6-4-10(8-13(12)20-16)25-11-5-7-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H3,18,19,20,21,22).
What are the key properties of 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea?
1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea has a molecular weight of 342.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dimethoxyphenoxy)-1H-benzimidazol-2-yl]-3-methylurea is sourced from PubChem (CID 118709929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).