(E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one

C25H29N3O — CID 58787439

IUPAC(E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one
SMILESCCCN1CCCC(n2c(-c3cccc(/C=C/C(C)=O)c3)nc3ccccc32)C1
InChIInChI=1S/C25H29N3O/c1-3-15-27-16-7-10-22(18-27)28-24-12-5-4-11-23(24)26-25(28)21-9-6-8-20(17-21)14-13-19(2)29/h4-6,8-9,11-14,17,22H,3,7,10,15-16,18H2,1-2H3/b14-13+
InChIKeyYMXDFPZWJOROQQ-BUHFOSPRSA-N
MW387.53 g/mol
LogP5.35
Rot. Bonds6

About (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one

(E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one (PubChem CID 58787439) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one
PubChem CID58787439
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name(E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one
SMILESCCCN1CCCC(n2c(-c3cccc(/C=C/C(C)=O)c3)nc3ccccc32)C1
InChIInChI=1S/C25H29N3O/c1-3-15-27-16-7-10-22(18-27)28-24-12-5-4-11-23(24)26-25(28)21-9-6-8-20(17-21)14-13-19(2)29/h4-6,8-9,11-14,17,22H,3,7,10,15-16,18H2,1-2H3/b14-13+
InChIKeyYMXDFPZWJOROQQ-BUHFOSPRSA-N
XLogP5.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[1-(1-ethylpiperidin-3-yl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10068980
(E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one
CID 58787355
(E)-N-hydroxy-3-[3-[1-(1-prop-2-enylpiperidin-3-yl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 59715945
(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4-methyl-5-phenylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 11453207
(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4-fluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87768823
2-phenyl-1-(1-prop-2-enylpiperidin-3-yl)benzimidazole
CID 141100452
(E)-3-[3-[1-(1-ethylpiperidin-3-yl)-4,5-dimethylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 11245600
3-[3-[1-(1-ethylpiperidin-3-yl)-4,5-dimethylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 72767174
3-[3-[1-(1-ethylpiperidin-3-yl)-5-methyl-4-phenylimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 72967329
N-hydroxy-3-[5-[1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]-3-pyridinyl]prop-2-enamide
CID 90805949
(E)-3-[3-[5-fluoro-1-[(3R)-1-methylpiperidin-3-yl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87769399
(E)-3-[3-[1-[(3R)-1-ethylpiperidin-3-yl]-4,5,6,7-tetrafluorobenzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87768732

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one (CID 58787439) is (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one is CCCN1CCCC(n2c(-c3cccc(/C=C/C(C)=O)c3)nc3ccccc32)C1.
What is the InChIKey of (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one?
The InChIKey is YMXDFPZWJOROQQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H29N3O/c1-3-15-27-16-7-10-22(18-27)28-24-12-5-4-11-23(24)26-25(28)21-9-6-8-20(17-21)14-13-19(2)29/h4-6,8-9,11-14,17,22H,3,7,10,15-16,18H2,1-2H3/b14-13+.
What are the key properties of (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one?
(E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one has a molecular weight of 387.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-(1-propylpiperidin-3-yl)benzimidazol-2-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 58787439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).