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

C25H26N4O3 — CID 46382355

IUPAC1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc(OC)c1
InChIInChI=1S/C25H26N4O3/c1-29-23-7-5-4-6-22(23)28-24(29)13-10-17-8-11-18(12-9-17)26-25(30)27-19-14-20(31-2)16-21(15-19)32-3/h4-9,11-12,14-16H,10,13H2,1-3H3,(H2,26,27,30)
InChIKeyMZRGJZWOUZGECP-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.02
Rot. Bonds7

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

1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea (PubChem CID 46382355) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea
PubChem CID46382355
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc(OC)c1
InChIInChI=1S/C25H26N4O3/c1-29-23-7-5-4-6-22(23)28-24(29)13-10-17-8-11-18(12-9-17)26-25(30)27-19-14-20(31-2)16-21(15-19)32-3/h4-9,11-12,14-16H,10,13H2,1-3H3,(H2,26,27,30)
InChIKeyMZRGJZWOUZGECP-UHFFFAOYSA-N
XLogP5.02
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea (CID 46382355) is 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea is COc1cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea?
The InChIKey is MZRGJZWOUZGECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-29-23-7-5-4-6-22(23)28-24(29)13-10-17-8-11-18(12-9-17)26-25(30)27-19-14-20(31-2)16-21(15-19)32-3/h4-9,11-12,14-16H,10,13H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea?
1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea has a molecular weight of 430.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea is sourced from PubChem (CID 46382355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).