[(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate

C25H27N3O2 — CID 143944114

IUPAC[(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate
SMILESC/C=C(\C)OC(=O)c1ccc(CN2CCc3nc(-c4ccccc4)n(C)c3C2)cc1
InChIInChI=1S/C25H27N3O2/c1-4-18(2)30-25(29)21-12-10-19(11-13-21)16-28-15-14-22-23(17-28)27(3)24(26-22)20-8-6-5-7-9-20/h4-13H,14-17H2,1-3H3/b18-4+
InChIKeyPSJNGOHTRFHUFS-JJPRUIFNSA-N
MW401.51 g/mol
LogP4.73
Rot. Bonds5

About [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate

[(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate (PubChem CID 143944114) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate.

Molecular Properties

Compound Name[(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate
PubChem CID143944114
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name[(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate
SMILESC/C=C(\C)OC(=O)c1ccc(CN2CCc3nc(-c4ccccc4)n(C)c3C2)cc1
InChIInChI=1S/C25H27N3O2/c1-4-18(2)30-25(29)21-12-10-19(11-13-21)16-28-15-14-22-23(17-28)27(3)24(26-22)20-8-6-5-7-9-20/h4-13H,14-17H2,1-3H3/b18-4+
InChIKeyPSJNGOHTRFHUFS-JJPRUIFNSA-N
XLogP4.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 143944128
4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
CID 70916323
2-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]-1,3-thiazole
CID 70916412
3-methyl-2-phenyl-5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 89098096
2-[[2-(4-hydroxyphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]phenol
CID 136631599
3-methyl-5-(3-methylsulfanylpropyl)-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 70916451
5-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 70916452
5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 70916324
2-(4-tert-butylphenyl)-3-methyl-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 143944225
2-(4-chlorophenyl)-5-[(2-methoxyphenyl)methyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 70916327
1-[4-[5-[(2-methoxyphenyl)methyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3-methylurea
CID 70916338
1-methyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 53213216

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate?
The IUPAC name of [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate (CID 143944114) is [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate.
What is the SMILES notation for [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate?
The canonical SMILES for [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate is C/C=C(\C)OC(=O)c1ccc(CN2CCc3nc(-c4ccccc4)n(C)c3C2)cc1.
What is the InChIKey of [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate?
The InChIKey is PSJNGOHTRFHUFS-JJPRUIFNSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-4-18(2)30-25(29)21-12-10-19(11-13-21)16-28-15-14-22-23(17-28)27(3)24(26-22)20-8-6-5-7-9-20/h4-13H,14-17H2,1-3H3/b18-4+.
What are the key properties of [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate?
[(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate has a molecular weight of 401.51 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate is sourced from PubChem (CID 143944114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).