[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate

C18H18N2O3 — CID 70287832

IUPAC[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
SMILESC=CC(=O)OC1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1
InChIInChI=1S/C18H18N2O3/c1-2-18(22)23-16-8-10-20(11-9-16)17(21)7-6-14-4-3-5-15(12-14)13-19/h2-7,12,16H,1,8-11H2/b7-6+
InChIKeyADNKOIJGEFUSHN-VOTSOKGWSA-N
MW310.35 g/mol
LogP2.29
Rot. Bonds4

About [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate

[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate (PubChem CID 70287832) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
PubChem CID70287832
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
SMILESC=CC(=O)OC1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1
InChIInChI=1S/C18H18N2O3/c1-2-18(22)23-16-8-10-20(11-9-16)17(21)7-6-14-4-3-5-15(12-14)13-19/h2-7,12,16H,1,8-11H2/b7-6+
InChIKeyADNKOIJGEFUSHN-VOTSOKGWSA-N
XLogP2.29
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate?
The IUPAC name of [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate (CID 70287832) is [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate.
What is the SMILES notation for [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate?
The canonical SMILES for [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate is C=CC(=O)OC1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1.
What is the InChIKey of [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate?
The InChIKey is ADNKOIJGEFUSHN-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-18(22)23-16-8-10-20(11-9-16)17(21)7-6-14-4-3-5-15(12-14)13-19/h2-7,12,16H,1,8-11H2/b7-6+.
What are the key properties of [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate?
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate is sourced from PubChem (CID 70287832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).