(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C25H29N3O — CID 108756925

IUPAC(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1ccc2nc(C3CCN(C(=O)/C=C/c4ccc(C(C)C)cc4)CC3)[nH]c2c1
InChIInChI=1S/C25H29N3O/c1-17(2)20-8-5-19(6-9-20)7-11-24(29)28-14-12-21(13-15-28)25-26-22-10-4-18(3)16-23(22)27-25/h4-11,16-17,21H,12-15H2,1-3H3,(H,26,27)/b11-7+
InChIKeyJNBBLKRBNRPARW-YRNVUSSQSA-N
MW387.53 g/mol
LogP5.41
Rot. Bonds4

About (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 108756925) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID108756925
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1ccc2nc(C3CCN(C(=O)/C=C/c4ccc(C(C)C)cc4)CC3)[nH]c2c1
InChIInChI=1S/C25H29N3O/c1-17(2)20-8-5-19(6-9-20)7-11-24(29)28-14-12-21(13-15-28)25-26-22-10-4-18(3)16-23(22)27-25/h4-11,16-17,21H,12-15H2,1-3H3,(H,26,27)/b11-7+
InChIKeyJNBBLKRBNRPARW-YRNVUSSQSA-N
XLogP5.41
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 108756945
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 108733576
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 108733646
2,2-dimethyl-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 1430418
(3,4-dichlorophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756872
methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 35348901
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108733624
(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90495032
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 99780038
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 108756963
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 35348252

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 108756925) is (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is Cc1ccc2nc(C3CCN(C(=O)/C=C/c4ccc(C(C)C)cc4)CC3)[nH]c2c1.
What is the InChIKey of (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is JNBBLKRBNRPARW-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H29N3O/c1-17(2)20-8-5-19(6-9-20)7-11-24(29)28-14-12-21(13-15-28)25-26-22-10-4-18(3)16-23(22)27-25/h4-11,16-17,21H,12-15H2,1-3H3,(H,26,27)/b11-7+.
What are the key properties of (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 387.53 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 108756925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).