[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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Related Compounds

[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077720
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 74875632
3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479750
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile
CID 155802926
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-cyanophenyl)prop-2-enoate
CID 60584507
(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate
CID 115340467
3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 166227116
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920

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).