ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde

C17H23NO2 — CID 91411827

IUPACethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
SMILESCC.O=CC1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C15H17NO2.C2H6/c17-12-14-8-10-16(11-9-14)15(18)7-6-13-4-2-1-3-5-13;1-2/h1-7,12,14H,8-11H2;1-2H3/b7-6+;
InChIKeyRFCJSYQIQGBSDN-UHDJGPCESA-N
MW273.38 g/mol
LogP3.16
Rot. Bonds3

About ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde

ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde (PubChem CID 91411827) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Nameethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
PubChem CID91411827
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
SMILESCC.O=CC1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C15H17NO2.C2H6/c17-12-14-8-10-16(11-9-14)15(18)7-6-13-4-2-1-3-5-13;1-2/h1-7,12,14H,8-11H2;1-2H3/b7-6+;
InChIKeyRFCJSYQIQGBSDN-UHDJGPCESA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea
CID 67489628
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
(E)-3-phenyl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71786847
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde?
The IUPAC name of ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde (CID 91411827) is ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde.
What is the SMILES notation for ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde?
The canonical SMILES for ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde is CC.O=CC1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde?
The InChIKey is RFCJSYQIQGBSDN-UHDJGPCESA-N. The full InChI is InChI=1S/C15H17NO2.C2H6/c17-12-14-8-10-16(11-9-14)15(18)7-6-13-4-2-1-3-5-13;1-2/h1-7,12,14H,8-11H2;1-2H3/b7-6+;.
What are the key properties of ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde?
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde has a molecular weight of 273.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 91411827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).