(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid

C18H23N3O2 — CID 58866257

IUPAC(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESCC(C)NC1(c2nc3cc(/C=C/C(=O)O)ccc3n2C)CCC1
InChIInChI=1S/C18H23N3O2/c1-12(2)20-18(9-4-10-18)17-19-14-11-13(6-8-16(22)23)5-7-15(14)21(17)3/h5-8,11-12,20H,4,9-10H2,1-3H3,(H,22,23)/b8-6+
InChIKeyITNFUKGSBZGSBG-SOFGYWHQSA-N
MW313.40 g/mol
LogP3.05
Rot. Bonds5

About (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 58866257) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
PubChem CID58866257
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESCC(C)NC1(c2nc3cc(/C=C/C(=O)O)ccc3n2C)CCC1
InChIInChI=1S/C18H23N3O2/c1-12(2)20-18(9-4-10-18)17-19-14-11-13(6-8-16(22)23)5-7-15(14)21(17)3/h5-8,11-12,20H,4,9-10H2,1-3H3,(H,22,23)/b8-6+
InChIKeyITNFUKGSBZGSBG-SOFGYWHQSA-N
XLogP3.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
CID 58866214
(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 21105267
(E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid
CID 82497233
(E)-3-[6-ethoxy-1-methyl-2-[1-(methylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
CID 142924433
3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide
CID 88976468
(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 58111269
CID 71761283
CID 71761283
3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide
CID 67845728
3-(1,2-dimethylbenzimidazol-5-yl)-N-hydroxyprop-2-enamide
CID 72969789
1-(5-fluoro-1-methylbenzimidazol-2-yl)cyclohexan-1-amine
CID 61290258
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
CID 72772160

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid (CID 58866257) is (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid is CC(C)NC1(c2nc3cc(/C=C/C(=O)O)ccc3n2C)CCC1.
What is the InChIKey of (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is ITNFUKGSBZGSBG-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12(2)20-18(9-4-10-18)17-19-14-11-13(6-8-16(22)23)5-7-15(14)21(17)3/h5-8,11-12,20H,4,9-10H2,1-3H3,(H,22,23)/b8-6+.
What are the key properties of (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 58866257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).