1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea

C25H26N4O2 — CID 46382302

IUPAC1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cccc(OC)c3)cc2)nc2ccccc21
InChIInChI=1S/C25H26N4O2/c1-3-29-23-10-5-4-9-22(23)28-24(29)16-13-18-11-14-19(15-12-18)26-25(30)27-20-7-6-8-21(17-20)31-2/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,26,27,30)
InChIKeyLLUFVRIHFAZNEQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.49
Rot. Bonds7

About 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea

1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 46382302) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea
PubChem CID46382302
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cccc(OC)c3)cc2)nc2ccccc21
InChIInChI=1S/C25H26N4O2/c1-3-29-23-10-5-4-9-22(23)28-24(29)16-13-18-11-14-19(15-12-18)26-25(30)27-20-7-6-8-21(17-20)31-2/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,26,27,30)
InChIKeyLLUFVRIHFAZNEQ-UHFFFAOYSA-N
XLogP5.49
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Astemizole
CID 2247
Coumarin 30
CID 100335
Coumarin 7
CID 94381
Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
2-(4-methoxyphenyl)-1H-1,3-benzodiazole
CID 345686
ZK-806711
CID 448065
[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)
CID 169053
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
CID 3159995

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea (CID 46382302) is 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea is CCn1c(CCc2ccc(NC(=O)Nc3cccc(OC)c3)cc2)nc2ccccc21.
What is the InChIKey of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is LLUFVRIHFAZNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-3-29-23-10-5-4-9-22(23)28-24(29)16-13-18-11-14-19(15-12-18)26-25(30)27-20-7-6-8-21(17-20)31-2/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea?
1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 414.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 46382302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).