1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one

C17H24N2O2 — CID 126779850

IUPAC1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(C)=CC(=O)N2CCC(N)CC2C)cc1
InChIInChI=1S/C17H24N2O2/c1-12(14-4-6-16(21-3)7-5-14)10-17(20)19-9-8-15(18)11-13(19)2/h4-7,10,13,15H,8-9,11,18H2,1-3H3
InChIKeyOKQJKSUSFCKLAC-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.44
Rot. Bonds3

About 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one

1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one (PubChem CID 126779850) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
PubChem CID126779850
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(C)=CC(=O)N2CCC(N)CC2C)cc1
InChIInChI=1S/C17H24N2O2/c1-12(14-4-6-16(21-3)7-5-14)10-17(20)19-9-8-15(18)11-13(19)2/h4-7,10,13,15H,8-9,11,18H2,1-3H3
InChIKeyOKQJKSUSFCKLAC-UHFFFAOYSA-N
XLogP2.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126790082
3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one
CID 126766989
(4-amino-2-methylpiperidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
CID 122149214
1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide
CID 71977699
N-[(1S)-3-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 124687153
(E)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)but-2-en-1-one
CID 136581851
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone
CID 124686078
(4-amino-2-methylpiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115312129
(E)-3-(4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 132969878
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
2-(4-aminopiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 62029201
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one (CID 126779850) is 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one is COc1ccc(C(C)=CC(=O)N2CCC(N)CC2C)cc1.
What is the InChIKey of 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one?
The InChIKey is OKQJKSUSFCKLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(14-4-6-16(21-3)7-5-14)10-17(20)19-9-8-15(18)11-13(19)2/h4-7,10,13,15H,8-9,11,18H2,1-3H3.
What are the key properties of 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one?
1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 126779850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).