1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea

C27H30N4O4 — CID 46382319

IUPAC1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2)nc2ccccc21
InChIInChI=1S/C27H30N4O4/c1-5-31-22-9-7-6-8-21(22)30-25(31)15-12-18-10-13-19(14-11-18)28-27(32)29-20-16-23(33-2)26(35-4)24(17-20)34-3/h6-11,13-14,16-17H,5,12,15H2,1-4H3,(H2,28,29,32)
InChIKeyBODHVMZIORVMSR-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.51
Rot. Bonds9

About 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 46382319) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID46382319
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2)nc2ccccc21
InChIInChI=1S/C27H30N4O4/c1-5-31-22-9-7-6-8-21(22)30-25(31)15-12-18-10-13-19(14-11-18)28-27(32)29-20-16-23(33-2)26(35-4)24(17-20)34-3/h6-11,13-14,16-17H,5,12,15H2,1-4H3,(H2,28,29,32)
InChIKeyBODHVMZIORVMSR-UHFFFAOYSA-N
XLogP5.51
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 46382319) is 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea is CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2)nc2ccccc21.
What is the InChIKey of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is BODHVMZIORVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-5-31-22-9-7-6-8-21(22)30-25(31)15-12-18-10-13-19(14-11-18)28-27(32)29-20-16-23(33-2)26(35-4)24(17-20)34-3/h6-11,13-14,16-17H,5,12,15H2,1-4H3,(H2,28,29,32).
What are the key properties of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 474.56 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 46382319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).