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

C30H30N4O — CID 3556521

IUPAC1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCCCCn1c2ccccc2n2c(C(=O)C=Cc3ccc(N(C)C)cc3)c(-c3ccccc3)nc12
InChIInChI=1S/C30H30N4O/c1-4-5-21-33-25-13-9-10-14-26(25)34-29(28(31-30(33)34)23-11-7-6-8-12-23)27(35)20-17-22-15-18-24(19-16-22)32(2)3/h6-20H,4-5,21H2,1-3H3
InChIKeyFPTVDJIFALRPTR-UHFFFAOYSA-N
MW462.60 g/mol
LogP6.72
Rot. Bonds8

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

1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 3556521) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID3556521
Molecular FormulaC30H30N4O
Molecular Weight462.60 g/mol
Exact Mass462.24
IUPAC Name1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCCCCn1c2ccccc2n2c(C(=O)C=Cc3ccc(N(C)C)cc3)c(-c3ccccc3)nc12
InChIInChI=1S/C30H30N4O/c1-4-5-21-33-25-13-9-10-14-26(25)34-29(28(31-30(33)34)23-11-7-6-8-12-23)27(35)20-17-22-15-18-24(19-16-22)32(2)3/h6-20H,4-5,21H2,1-3H3
InChIKeyFPTVDJIFALRPTR-UHFFFAOYSA-N
XLogP6.72
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 56.72
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-benzyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 3804528
methyl 4-butyl-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
CID 2858506
(4-butyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-thiophen-2-ylmethanone
CID 2859585
(E)-3-(4-acetylphenyl)-1-(9-butylcarbazol-3-yl)prop-2-en-1-one
CID 102199280
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
N,N-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)ethenyl]aniline
CID 78505875
(Z)-N-[1-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 16970269
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-4-phenylquinazolin-1-yl)acetamide
CID 46346777
1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one
CID 54711057
10-butyl-2-propylpyrimido[1,2-a]benzimidazol-4-one
CID 45031515
S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate
CID 14997565
3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid
CID 85154728

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 3556521) is 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CCCCn1c2ccccc2n2c(C(=O)C=Cc3ccc(N(C)C)cc3)c(-c3ccccc3)nc12.
What is the InChIKey of 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is FPTVDJIFALRPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O/c1-4-5-21-33-25-13-9-10-14-26(25)34-29(28(31-30(33)34)23-11-7-6-8-12-23)27(35)20-17-22-15-18-24(19-16-22)32(2)3/h6-20H,4-5,21H2,1-3H3.
What are the key properties of 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 462.60 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3556521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).