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

C26H27ClN4O3 — CID 46382314

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)nc2ccccc21
InChIInChI=1S/C26H27ClN4O3/c1-4-31-22-8-6-5-7-20(22)29-25(31)14-11-17-9-12-18(13-10-17)28-26(32)30-21-15-19(27)23(33-2)16-24(21)34-3/h5-10,12-13,15-16H,4,11,14H2,1-3H3,(H2,28,30,32)
InChIKeyCIEAJZWSESCRGI-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.16
Rot. Bonds8

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

1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea (PubChem CID 46382314) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea
PubChem CID46382314
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)nc2ccccc21
InChIInChI=1S/C26H27ClN4O3/c1-4-31-22-8-6-5-7-20(22)29-25(31)14-11-17-9-12-18(13-10-17)28-26(32)30-21-15-19(27)23(33-2)16-24(21)34-3/h5-10,12-13,15-16H,4,11,14H2,1-3H3,(H2,28,30,32)
InChIKeyCIEAJZWSESCRGI-UHFFFAOYSA-N
XLogP6.16
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea (CID 46382314) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea is CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)nc2ccccc21.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea?
The InChIKey is CIEAJZWSESCRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-4-31-22-8-6-5-7-20(22)29-25(31)14-11-17-9-12-18(13-10-17)28-26(32)30-21-15-19(27)23(33-2)16-24(21)34-3/h5-10,12-13,15-16H,4,11,14H2,1-3H3,(H2,28,30,32).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea has a molecular weight of 478.98 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]urea is sourced from PubChem (CID 46382314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).