1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one

C17H20N2O2 — CID 126786591

IUPAC1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one
SMILESCC1CC(N)CCN1C(=O)C=Cc1cc2ccccc2o1
InChIInChI=1S/C17H20N2O2/c1-12-10-14(18)8-9-19(12)17(20)7-6-15-11-13-4-2-3-5-16(13)21-15/h2-7,11-12,14H,8-10,18H2,1H3
InChIKeyCMFHPHBJOJPAGZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.78
Rot. Bonds2

About 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one

1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one (PubChem CID 126786591) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one
PubChem CID126786591
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one
SMILESCC1CC(N)CCN1C(=O)C=Cc1cc2ccccc2o1
InChIInChI=1S/C17H20N2O2/c1-12-10-14(18)8-9-19(12)17(20)7-6-15-11-13-4-2-3-5-16(13)21-15/h2-7,11-12,14H,8-10,18H2,1H3
InChIKeyCMFHPHBJOJPAGZ-UHFFFAOYSA-N
XLogP2.78
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.78
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

4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one
CID 166219985
1-(4-amino-2-methylpiperidin-1-yl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 126779856
(E)-3-(1-benzofuran-2-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591841
(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110023820
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
1-(4-amino-2-methylpiperidin-1-yl)hexa-2,4-dien-1-one
CID 115282591
(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838114
1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742138
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906
(E)-N-(4-acetamidophenyl)-3-(1-benzofuran-2-yl)prop-2-enamide
CID 35049946
1-(4-amino-2-methylpiperidin-1-yl)-2-phenylpropan-1-one
CID 114028861
(E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one
CID 166224511

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one (CID 126786591) is 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one is CC1CC(N)CCN1C(=O)C=Cc1cc2ccccc2o1.
What is the InChIKey of 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one?
The InChIKey is CMFHPHBJOJPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-10-14(18)8-9-19(12)17(20)7-6-15-11-13-4-2-3-5-16(13)21-15/h2-7,11-12,14H,8-10,18H2,1H3.
What are the key properties of 1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one?
1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one has a molecular weight of 284.36 g/mol, XLogP of 2.78, 2 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-(1-benzofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 126786591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).