1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one

C18H26N2O3 — CID 118757532

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
SMILESC=CCNCCC1CCC(=O)N1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H26N2O3/c1-4-10-19-11-9-15-6-8-18(21)20(15)13-14-5-7-16(22-2)17(12-14)23-3/h4-5,7,12,15,19H,1,6,8-11,13H2,2-3H3
InChIKeyYMKWCBAEEXCFDB-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.36
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one

1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one (PubChem CID 118757532) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
PubChem CID118757532
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
SMILESC=CCNCCC1CCC(=O)N1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H26N2O3/c1-4-10-19-11-9-15-6-8-18(21)20(15)13-14-5-7-16(22-2)17(12-14)23-3/h4-5,7,12,15,19H,1,6,8-11,13H2,2-3H3
InChIKeyYMKWCBAEEXCFDB-UHFFFAOYSA-N
XLogP2.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one (CID 118757532) is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one is C=CCNCCC1CCC(=O)N1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
The InChIKey is YMKWCBAEEXCFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-10-19-11-9-15-6-8-18(21)20(15)13-14-5-7-16(22-2)17(12-14)23-3/h4-5,7,12,15,19H,1,6,8-11,13H2,2-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one?
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 118757532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).