1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone

C18H23NO — CID 145409009

IUPAC1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone
SMILESC=Cc1c(C)cccc1/C=C(\C)N1CCC(C(C)=O)C1
InChIInChI=1S/C18H23NO/c1-5-18-13(2)7-6-8-16(18)11-14(3)19-10-9-17(12-19)15(4)20/h5-8,11,17H,1,9-10,12H2,2-4H3/b14-11+
InChIKeyPEXWXJCQKWYVMU-SDNWHVSQSA-N
MW269.39 g/mol
LogP3.91
Rot. Bonds4

About 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone

1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone (PubChem CID 145409009) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone
PubChem CID145409009
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone
SMILESC=Cc1c(C)cccc1/C=C(\C)N1CCC(C(C)=O)C1
InChIInChI=1S/C18H23NO/c1-5-18-13(2)7-6-8-16(18)11-14(3)19-10-9-17(12-19)15(4)20/h5-8,11,17H,1,9-10,12H2,2-4H3/b14-11+
InChIKeyPEXWXJCQKWYVMU-SDNWHVSQSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone
CID 166872082
3-(2-ethenyl-3-methylphenyl)prop-2-enenitrile;2-methylbut-2-enoic acid
CID 70454004
N-cyclopropyl-2-ethenyl-3-methylbenzamide
CID 169452426
N-(2,3-dimethylphenyl)-N-ethyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 154796659
1-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]ethanone
CID 129355291
1-cyclopropyl-2-ethenyl-3-methylbenzene
CID 145207304
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
2-ethenyl-3-methyl-N-(oxan-4-yl)benzamide
CID 169452441
acetylene;2-ethenyl-1,3-dimethylbenzene
CID 142972019
N-cyclopentyl-2-ethenyl-3-methylbenzamide
CID 169452439
3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
CID 67304949

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone (CID 145409009) is 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone is C=Cc1c(C)cccc1/C=C(\C)N1CCC(C(C)=O)C1.
What is the InChIKey of 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone?
The InChIKey is PEXWXJCQKWYVMU-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H23NO/c1-5-18-13(2)7-6-8-16(18)11-14(3)19-10-9-17(12-19)15(4)20/h5-8,11,17H,1,9-10,12H2,2-4H3/b14-11+.
What are the key properties of 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone?
1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone has a molecular weight of 269.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-1-(2-ethenyl-3-methylphenyl)prop-1-en-2-yl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 145409009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).