1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C28H26N4O — CID 3804528

IUPAC1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCc1nc2n(Cc3ccccc3)c3ccccc3n2c1C(=O)C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C28H26N4O/c1-20-27(26(33)18-15-21-13-16-23(17-14-21)30(2)3)32-25-12-8-7-11-24(25)31(28(32)29-20)19-22-9-5-4-6-10-22/h4-18H,19H2,1-3H3
InChIKeyGFGQEVZOYFHIRD-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.61
Rot. Bonds6

About 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 3804528) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID3804528
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCc1nc2n(Cc3ccccc3)c3ccccc3n2c1C(=O)C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C28H26N4O/c1-20-27(26(33)18-15-21-13-16-23(17-14-21)30(2)3)32-25-12-8-7-11-24(25)31(28(32)29-20)19-22-9-5-4-6-10-22/h4-18H,19H2,1-3H3
InChIKeyGFGQEVZOYFHIRD-UHFFFAOYSA-N
XLogP5.61
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 3556521
1-[2-methyl-4-[(4-methylphenyl)methyl]imidazo[1,2-a]benzimidazol-1-yl]ethanone
CID 1206183
methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
CID 15326359
ethyl 4-benzyl-2-(diethylaminomethyl)imidazo[1,2-a]benzimidazole-1-carboxylate
CID 19959692
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
1-[4-(dimethylamino)phenyl]-5-phenylpent-1-en-3-one
CID 2750650
ethyl 4-benzyl-2-[2-(diethylamino)ethyl]imidazo[1,2-a]benzimidazole-1-carboxylate
CID 54554516
10-benzyl-3-methyl-[1,3,5]triazino[1,2-a]benzimidazole-2,4-dione
CID 44631621
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 67867669
(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid
CID 135005315
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid
CID 58740516

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 3804528) is 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is Cc1nc2n(Cc3ccccc3)c3ccccc3n2c1C(=O)C=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is GFGQEVZOYFHIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-20-27(26(33)18-15-21-13-16-23(17-14-21)30(2)3)32-25-12-8-7-11-24(25)31(28(32)29-20)19-22-9-5-4-6-10-22/h4-18H,19H2,1-3H3.
What are the key properties of 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 434.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3804528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).