(E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid

C18H23N3O3 — CID 142924433

IUPAC(E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESCCOc1cc2c(cc1/C=C/C(=O)O)nc(C1(NC)CCC1)n2C
InChIInChI=1S/C18H23N3O3/c1-4-24-15-11-14-13(10-12(15)6-7-16(22)23)20-17(21(14)3)18(19-2)8-5-9-18/h6-7,10-11,19H,4-5,8-9H2,1-3H3,(H,22,23)/b7-6+
InChIKeyJAMLWRHITUNQOA-VOTSOKGWSA-N
MW329.40 g/mol
LogP2.67
Rot. Bonds6

About (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 142924433) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
PubChem CID142924433
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESCCOc1cc2c(cc1/C=C/C(=O)O)nc(C1(NC)CCC1)n2C
InChIInChI=1S/C18H23N3O3/c1-4-24-15-11-14-13(10-12(15)6-7-16(22)23)20-17(21(14)3)18(19-2)8-5-9-18/h6-7,10-11,19H,4-5,8-9H2,1-3H3,(H,22,23)/b7-6+
InChIKeyJAMLWRHITUNQOA-VOTSOKGWSA-N
XLogP2.67
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
CID 58866257
(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 21105267
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
CID 71761283
CID 71761283
(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
CID 46737624
3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
CID 88976455
(Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
CID 58866214
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82518392
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
(E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11570905

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid (CID 142924433) is (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid is CCOc1cc2c(cc1/C=C/C(=O)O)nc(C1(NC)CCC1)n2C.
What is the InChIKey of (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is JAMLWRHITUNQOA-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-24-15-11-14-13(10-12(15)6-7-16(22)23)20-17(21(14)3)18(19-2)8-5-9-18/h6-7,10-11,19H,4-5,8-9H2,1-3H3,(H,22,23)/b7-6+.
What are the key properties of (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 142924433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).