1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea

C18H20N4O5 — CID 118709931

IUPAC1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea
SMILESCNC(=O)Nc1nc2ccc(Oc3cc(OC)c(OC)c(OC)c3)cc2[nH]1
InChIInChI=1S/C18H20N4O5/c1-19-18(23)22-17-20-12-6-5-10(7-13(12)21-17)27-11-8-14(24-2)16(26-4)15(9-11)25-3/h5-9H,1-4H3,(H3,19,20,21,22,23)
InChIKeyKKUPKRKSUBLNDJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.13
Rot. Bonds6

About 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea

1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea (PubChem CID 118709931) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea
PubChem CID118709931
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea
SMILESCNC(=O)Nc1nc2ccc(Oc3cc(OC)c(OC)c(OC)c3)cc2[nH]1
InChIInChI=1S/C18H20N4O5/c1-19-18(23)22-17-20-12-6-5-10(7-13(12)21-17)27-11-8-14(24-2)16(26-4)15(9-11)25-3/h5-9H,1-4H3,(H3,19,20,21,22,23)
InChIKeyKKUPKRKSUBLNDJ-UHFFFAOYSA-N
XLogP3.13
TPSA106.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea (CID 118709931) is 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea is CNC(=O)Nc1nc2ccc(Oc3cc(OC)c(OC)c(OC)c3)cc2[nH]1.
What is the InChIKey of 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea?
The InChIKey is KKUPKRKSUBLNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-19-18(23)22-17-20-12-6-5-10(7-13(12)21-17)27-11-8-14(24-2)16(26-4)15(9-11)25-3/h5-9H,1-4H3,(H3,19,20,21,22,23).
What are the key properties of 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea?
1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea has a molecular weight of 372.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(3,4,5-trimethoxyphenoxy)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 118709931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).