(E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one

C16H18N2O4 — CID 70279824

IUPAC(E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCC(=O)N1CCC(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H18N2O4/c1-12(19)17-10-8-13(9-11-17)2-7-16(20)14-3-5-15(6-4-14)18(21)22/h2-7,13H,8-11H2,1H3/b7-2+
InChIKeyYKNRNTXLAUDXPQ-FARCUNLSSA-N
MW302.33 g/mol
LogP2.59
Rot. Bonds4

About (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 70279824) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID70279824
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCC(=O)N1CCC(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H18N2O4/c1-12(19)17-10-8-13(9-11-17)2-7-16(20)14-3-5-15(6-4-14)18(21)22/h2-7,13H,8-11H2,1H3/b7-2+
InChIKeyYKNRNTXLAUDXPQ-FARCUNLSSA-N
XLogP2.59
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 70282036
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone
CID 118060734
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone
CID 156516055
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 70279824) is (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one is CC(=O)N1CCC(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is YKNRNTXLAUDXPQ-FARCUNLSSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-12(19)17-10-8-13(9-11-17)2-7-16(20)14-3-5-15(6-4-14)18(21)22/h2-7,13H,8-11H2,1H3/b7-2+.
What are the key properties of (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 302.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 70279824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).