(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one

C21H27NO3 — CID 130376326

IUPAC(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCC/C(=C/C(C)C)C2=O)cc(C)c1C
InChIInChI=1S/C21H27NO3/c1-14(2)11-18-7-6-10-22(21(18)24)20(23)9-8-17-12-15(3)16(4)19(13-17)25-5/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+,18-11-
InChIKeyNIUFDFIVGYZALH-IMPAYSPZSA-N
MW341.45 g/mol
LogP4.06
Rot. Bonds4

About (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one

(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one (PubChem CID 130376326) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one.

Molecular Properties

Compound Name(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one
PubChem CID130376326
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCC/C(=C/C(C)C)C2=O)cc(C)c1C
InChIInChI=1S/C21H27NO3/c1-14(2)11-18-7-6-10-22(21(18)24)20(23)9-8-17-12-15(3)16(4)19(13-17)25-5/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+,18-11-
InChIKeyNIUFDFIVGYZALH-IMPAYSPZSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one with MolForge

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Related Compounds

(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 118689456
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 171324550
3-(2-methylpropylidene)-2-oxopiperidine-1-carboxylic acid
CID 118679051
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155539296
(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155559621
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 58170794
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 172907368
2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
CID 175257650

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one?
The IUPAC name of (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one (CID 130376326) is (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one.
What is the SMILES notation for (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one?
The canonical SMILES for (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one is COc1cc(/C=C/C(=O)N2CCC/C(=C/C(C)C)C2=O)cc(C)c1C.
What is the InChIKey of (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one?
The InChIKey is NIUFDFIVGYZALH-IMPAYSPZSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14(2)11-18-7-6-10-22(21(18)24)20(23)9-8-17-12-15(3)16(4)19(13-17)25-5/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+,18-11-.
What are the key properties of (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one?
(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one has a molecular weight of 341.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one is sourced from PubChem (CID 130376326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).