1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea

C18H22N4O2 — CID 89325080

IUPAC1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea
SMILESC=C/C=C\C(=C/C)c1cc(OC)c2nc(NC(=O)NCC)[nH]c2c1
InChIInChI=1S/C18H22N4O2/c1-5-8-9-12(6-2)13-10-14-16(15(11-13)24-4)21-17(20-14)22-18(23)19-7-3/h5-6,8-11H,1,7H2,2-4H3,(H3,19,20,21,22,23)/b9-8-,12-6+
InChIKeyJJUXYKNYJPPLDK-HQBPLYTQSA-N
MW326.40 g/mol
LogP3.86
Rot. Bonds6

About 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea (PubChem CID 89325080) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea
PubChem CID89325080
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea
SMILESC=C/C=C\C(=C/C)c1cc(OC)c2nc(NC(=O)NCC)[nH]c2c1
InChIInChI=1S/C18H22N4O2/c1-5-8-9-12(6-2)13-10-14-16(15(11-13)24-4)21-17(20-14)22-18(23)19-7-3/h5-6,8-11H,1,7H2,2-4H3,(H3,19,20,21,22,23)/b9-8-,12-6+
InChIKeyJJUXYKNYJPPLDK-HQBPLYTQSA-N
XLogP3.86
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine
CID 9881815
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CID 21365988
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9840672
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
2-(Trifluoromethyl)-8-(benzylaminomethyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole
CID 9820313
Benzyl-[2-(2-methyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9925730
N-(6-(2-(3-(2-(2-(methylamino)ethoxy)-5-(trifluoromethyl)phenyl)ureido)ethyl)-1H-benzo[d]imidazol-2-yl)acetamide
CID 11155829
N-(6-(2-(3-(5-methyl-2-(2-(methylamino)ethoxy)phenyl)ureido)ethyl)-1H-benzo[d]imidazol-2-yl)acetamide
CID 11166166
N-(6-(2-(3-(2-methoxy-5-(trifluoromethyl)phenyl)ureido)ethyl)-1H-benzo[d]imidazol-2-yl)acetamide
CID 11235899
N-(6-(2-(3-(5-chloro-2-methoxy-4-methylphenyl)ureido)ethyl)-1H-benzo[d]imidazol-2-yl)acetamide
CID 11373388
6-(2-(3-(2-methoxy-5-(trifluoromethyl)phenyl)ureido)ethyl)-N-methyl-1H-benzo[d]imidazole-2-carboxamide
CID 11407902

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea (CID 89325080) is 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea is C=C/C=C\C(=C/C)c1cc(OC)c2nc(NC(=O)NCC)[nH]c2c1.
What is the InChIKey of 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea?
The InChIKey is JJUXYKNYJPPLDK-HQBPLYTQSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-5-8-9-12(6-2)13-10-14-16(15(11-13)24-4)21-17(20-14)22-18(23)19-7-3/h5-6,8-11H,1,7H2,2-4H3,(H3,19,20,21,22,23)/b9-8-,12-6+.
What are the key properties of 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea has a molecular weight of 326.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 89325080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).