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

C20H25NO3 — CID 22077719

IUPAC[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(C)cc2C)CC1
InChIInChI=1S/C20H25NO3/c1-14(2)20(23)24-18-9-11-21(12-10-18)19(22)8-7-17-6-5-15(3)13-16(17)4/h5-8,13,18H,1,9-12H2,2-4H3/b8-7+
InChIKeyZHVOAKHAIUZHSM-BQYQJAHWSA-N
MW327.42 g/mol
LogP3.43
Rot. Bonds4

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

[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 22077719) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
PubChem CID22077719
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(C)cc2C)CC1
InChIInChI=1S/C20H25NO3/c1-14(2)20(23)24-18-9-11-21(12-10-18)19(22)8-7-17-6-5-15(3)13-16(17)4/h5-8,13,18H,1,9-12H2,2-4H3/b8-7+
InChIKeyZHVOAKHAIUZHSM-BQYQJAHWSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate (CID 22077719) is [1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(C)cc2C)CC1.
What is the InChIKey of [1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The InChIKey is ZHVOAKHAIUZHSM-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14(2)20(23)24-18-9-11-21(12-10-18)19(22)8-7-17-6-5-15(3)13-16(17)4/h5-8,13,18H,1,9-12H2,2-4H3/b8-7+.
What are the key properties of [1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 327.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 22077719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).