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

C19H20N2O3 — CID 22077720

IUPAC[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1
InChIInChI=1S/C19H20N2O3/c1-14(2)19(23)24-17-8-10-21(11-9-17)18(22)7-6-15-4-3-5-16(12-15)13-20/h3-7,12,17H,1,8-11H2,2H3/b7-6+
InChIKeyDDIAMXMZJCXMFX-VOTSOKGWSA-N
MW324.38 g/mol
LogP2.68
Rot. Bonds4

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

[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 22077720) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
PubChem CID22077720
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1
InChIInChI=1S/C19H20N2O3/c1-14(2)19(23)24-17-8-10-21(11-9-17)18(22)7-6-15-4-3-5-16(12-15)13-20/h3-7,12,17H,1,8-11H2,2H3/b7-6+
InChIKeyDDIAMXMZJCXMFX-VOTSOKGWSA-N
XLogP2.68
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.68
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] prop-2-enoate
CID 70287832
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 74875632
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
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
2-[(E)-3-(3-cyanophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70288990
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
1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 166227116
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate (CID 22077720) is [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=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] 2-methylprop-2-enoate?
The InChIKey is DDIAMXMZJCXMFX-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-14(2)19(23)24-17-8-10-21(11-9-17)18(22)7-6-15-4-3-5-16(12-15)13-20/h3-7,12,17H,1,8-11H2,2H3/b7-6+.
What are the key properties of [1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 2.68, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 22077720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).