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

C21H22N2O3 — CID 47091880

IUPAC(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCCC1Cc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-21(13-12-18-9-6-11-20(16-18)23(25)26)22-14-5-4-10-19(22)15-17-7-2-1-3-8-17/h1-3,6-9,11-13,16,19H,4-5,10,14-15H2/b13-12+
InChIKeyAAHVZQVAQSIOMX-OUKQBFOZSA-N
MW350.42 g/mol
LogP4.23
Rot. Bonds5

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

(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 47091880) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID47091880
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCCC1Cc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-21(13-12-18-9-6-11-20(16-18)23(25)26)22-14-5-4-10-19(22)15-17-7-2-1-3-8-17/h1-3,6-9,11-13,16,19H,4-5,10,14-15H2/b13-12+
InChIKeyAAHVZQVAQSIOMX-OUKQBFOZSA-N
XLogP4.23
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 91059689
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 81482577
(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one
CID 94130895
3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one
CID 175757597
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 47091880) is (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCCC1Cc1ccccc1.
What is the InChIKey of (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is AAHVZQVAQSIOMX-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-21(13-12-18-9-6-11-20(16-18)23(25)26)22-14-5-4-10-19(22)15-17-7-2-1-3-8-17/h1-3,6-9,11-13,16,19H,4-5,10,14-15H2/b13-12+.
What are the key properties of (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 350.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 47091880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).