(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

C15H20N2O — CID 115342584

IUPAC(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H20N2O/c1-12-5-2-3-10-17(12)15(18)9-8-13-6-4-7-14(16)11-13/h4,6-9,11-12H,2-3,5,10,16H2,1H3/b9-8+
InChIKeyKVMUUYYCVNLOOQ-CMDGGOBGSA-N
MW244.34 g/mol
LogP2.68
Rot. Bonds2

About (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 115342584) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID115342584
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H20N2O/c1-12-5-2-3-10-17(12)15(18)9-8-13-6-4-7-14(16)11-13/h4,6-9,11-12H,2-3,5,10,16H2,1H3/b9-8+
InChIKeyKVMUUYYCVNLOOQ-CMDGGOBGSA-N
XLogP2.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)prop-2-en-1-one
CID 113290869
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 82153459
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
(E)-3-(3-aminophenyl)-1-(2,5-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 115342885
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650
3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75616631
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
(E)-3-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 113290787
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (CID 115342584) is (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCCCN1C(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is KVMUUYYCVNLOOQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-5-2-3-10-17(12)15(18)9-8-13-6-4-7-14(16)11-13/h4,6-9,11-12H,2-3,5,10,16H2,1H3/b9-8+.
What are the key properties of (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 244.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 115342584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).