3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one

C21H26N2O — CID 46086793

IUPAC3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(Cc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C21H26N2O/c1-17(2)15-21(24)23-13-9-19(10-14-23)16-18-5-7-20(8-6-18)22-11-3-4-12-22/h3-8,11-12,15,19H,9-10,13-14,16H2,1-2H3
InChIKeyWKPZIJJYGALKQH-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.22
Rot. Bonds4

About 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one

3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 46086793) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one
PubChem CID46086793
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(Cc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C21H26N2O/c1-17(2)15-21(24)23-13-9-19(10-14-23)16-18-5-7-20(8-6-18)22-11-3-4-12-22/h3-8,11-12,15,19H,9-10,13-14,16H2,1-2H3
InChIKeyWKPZIJJYGALKQH-UHFFFAOYSA-N
XLogP4.22
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
CID 78980454
1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone
CID 19390831
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142714451
1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
CID 18538586
4-[(1-acetylpiperidin-4-yl)methyl]-N-ethylbenzamide
CID 110198056
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 39402702
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one (CID 46086793) is 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCC(Cc2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is WKPZIJJYGALKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-17(2)15-21(24)23-13-9-19(10-14-23)16-18-5-7-20(8-6-18)22-11-3-4-12-22/h3-8,11-12,15,19H,9-10,13-14,16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one?
3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 322.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 46086793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).