1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea

C24H24N4O3 — CID 46382272

IUPAC1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C24H24N4O3/c1-30-18-12-13-22(31-2)21(15-18)28-24(29)25-17-10-7-16(8-11-17)9-14-23-26-19-5-3-4-6-20(19)27-23/h3-8,10-13,15H,9,14H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyBUPMTJAOXVYJAY-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.01
Rot. Bonds7

About 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea

1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea (PubChem CID 46382272) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea
PubChem CID46382272
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C24H24N4O3/c1-30-18-12-13-22(31-2)21(15-18)28-24(29)25-17-10-7-16(8-11-17)9-14-23-26-19-5-3-4-6-20(19)27-23/h3-8,10-13,15H,9,14H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyBUPMTJAOXVYJAY-UHFFFAOYSA-N
XLogP5.01
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea (CID 46382272) is 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1.
What is the InChIKey of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea?
The InChIKey is BUPMTJAOXVYJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-30-18-12-13-22(31-2)21(15-18)28-24(29)25-17-10-7-16(8-11-17)9-14-23-26-19-5-3-4-6-20(19)27-23/h3-8,10-13,15H,9,14H2,1-2H3,(H,26,27)(H2,25,28,29).
What are the key properties of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea?
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 416.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 46382272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).