methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate

C18H23NO5 — CID 108754985

IUPACmethyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C18H23NO5/c1-22-15-6-4-13(16(12-15)23-2)5-7-17(20)19-10-8-14(9-11-19)18(21)24-3/h4-7,12,14H,8-11H2,1-3H3/b7-5+
InChIKeyCRTVKXIHNNHDRZ-FNORWQNLSA-N
MW333.38 g/mol
LogP2.13
Rot. Bonds5

About methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate

methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108754985) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID108754985
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C18H23NO5/c1-22-15-6-4-13(16(12-15)23-2)5-7-17(20)19-10-8-14(9-11-19)18(21)24-3/h4-7,12,14H,8-11H2,1-3H3/b7-5+
InChIKeyCRTVKXIHNNHDRZ-FNORWQNLSA-N
XLogP2.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
CID 108754267
(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 73389413
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one
CID 55483597
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 39979102
(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759655

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate (CID 108754985) is methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2OC)CC1.
What is the InChIKey of methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is CRTVKXIHNNHDRZ-FNORWQNLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-22-15-6-4-13(16(12-15)23-2)5-7-17(20)19-10-8-14(9-11-19)18(21)24-3/h4-7,12,14H,8-11H2,1-3H3/b7-5+.
What are the key properties of methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108754985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).