(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

C17H24N2O — CID 103495437

IUPAC(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESCC(C)C1CCN(C(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C17H24N2O/c1-13(2)15-8-10-19(11-9-15)17(20)7-6-14-4-3-5-16(18)12-14/h3-7,12-13,15H,8-11,18H2,1-2H3/b7-6+
InChIKeyLQCNVTUDSAAJTE-VOTSOKGWSA-N
MW272.39 g/mol
LogP3.18
Rot. Bonds3

About (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 103495437) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID103495437
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESCC(C)C1CCN(C(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C17H24N2O/c1-13(2)15-8-10-19(11-9-15)17(20)7-6-14-4-3-5-16(18)12-14/h3-7,12-13,15H,8-11,18H2,1-2H3/b7-6+
InChIKeyLQCNVTUDSAAJTE-VOTSOKGWSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.18
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-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 115344589
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
(E)-3-(3-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)prop-2-en-1-one
CID 113290869
(E)-3-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 113290787
3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
CID 115344834

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 103495437) is (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is CC(C)C1CCN(C(=O)/C=C/c2cccc(N)c2)CC1.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is LQCNVTUDSAAJTE-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(2)15-8-10-19(11-9-15)17(20)7-6-14-4-3-5-16(18)12-14/h3-7,12-13,15H,8-11,18H2,1-2H3/b7-6+.
What are the key properties of (E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.18, 3 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-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 103495437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).