2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one

C21H34N2O2 — CID 91694707

IUPAC2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC(CCCC2CCN(C(=O)C(=C)C)CC2)CC1
InChIInChI=1S/C21H34N2O2/c1-16(2)20(24)22-12-8-18(9-13-22)6-5-7-19-10-14-23(15-11-19)21(25)17(3)4/h18-19H,1,3,5-15H2,2,4H3
InChIKeyLPFQHVUNEUNEOO-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.79
Rot. Bonds6

About 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one

2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 91694707) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID91694707
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC(CCCC2CCN(C(=O)C(=C)C)CC2)CC1
InChIInChI=1S/C21H34N2O2/c1-16(2)20(24)22-12-8-18(9-13-22)6-5-7-19-10-14-23(15-11-19)21(25)17(3)4/h18-19H,1,3,5-15H2,2,4H3
InChIKeyLPFQHVUNEUNEOO-UHFFFAOYSA-N
XLogP3.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.79
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-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 91076591
3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one
CID 12944323
1-(4-acetylpiperazin-1-yl)-2-methylprop-2-en-1-one
CID 130117794
1-(4-heptylpiperidin-1-yl)ethanone
CID 155216374
2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone
CID 20741078
1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
1-[4-[3-(methylamino)propyl]piperidin-1-yl]ethanone
CID 166684108
1-(azepan-1-yl)-2-methylprop-2-en-1-one
CID 22146478
methyl 4-(1-acetylpiperidin-4-yl)butanoate
CID 59786126
4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
CID 59793355
1-(4-ethylpiperidin-1-yl)-2-fluoroprop-2-en-1-one
CID 176982005
4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
CID 154017798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one (CID 91694707) is 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCC(CCCC2CCN(C(=O)C(=C)C)CC2)CC1.
What is the InChIKey of 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LPFQHVUNEUNEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-16(2)20(24)22-12-8-18(9-13-22)6-5-7-19-10-14-23(15-11-19)21(25)17(3)4/h18-19H,1,3,5-15H2,2,4H3.
What are the key properties of 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 346.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91694707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).