1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C17H26N2O4 — CID 119541516

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCNCC1CCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C17H26N2O4/c1-18-10-12-5-6-19(11-12)16(20)9-13-7-14(21-2)17(23-4)15(8-13)22-3/h7-8,12,18H,5-6,9-11H2,1-4H3
InChIKeyFGAKNLDSUKJHAW-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.32
Rot. Bonds7

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 119541516) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID119541516
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCNCC1CCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C17H26N2O4/c1-18-10-12-5-6-19(11-12)16(20)9-13-7-14(21-2)17(23-4)15(8-13)22-3/h7-8,12,18H,5-6,9-11H2,1-4H3
InChIKeyFGAKNLDSUKJHAW-UHFFFAOYSA-N
XLogP1.32
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119397988
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
2-(2,6-dimethoxyphenyl)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124613050
2-(3-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538365
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119542324
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 119638403
2-(4-ethylphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540932
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 119541516) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is CNCC1CCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is FGAKNLDSUKJHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-18-10-12-5-6-19(11-12)16(20)9-13-7-14(21-2)17(23-4)15(8-13)22-3/h7-8,12,18H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 322.41 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 119541516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).