1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

C18H28N2O4 — CID 119542324

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCNCC1CCN(C(=O)CCc2ccc(OC)c(OC)c2OC)C1
InChIInChI=1S/C18H28N2O4/c1-19-11-13-9-10-20(12-13)16(21)8-6-14-5-7-15(22-2)18(24-4)17(14)23-3/h5,7,13,19H,6,8-12H2,1-4H3
InChIKeySFDLXCIUZYHZNF-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.71
Rot. Bonds8

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 119542324) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
PubChem CID119542324
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCNCC1CCN(C(=O)CCc2ccc(OC)c(OC)c2OC)C1
InChIInChI=1S/C18H28N2O4/c1-19-11-13-9-10-20(12-13)16(21)8-6-14-5-7-15(22-2)18(24-4)17(14)23-3/h5,7,13,19H,6,8-12H2,1-4H3
InChIKeySFDLXCIUZYHZNF-UHFFFAOYSA-N
XLogP1.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119639328
methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982334
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119541516
2-(2,6-dimethoxyphenyl)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124613050
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 124613138
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 121150879
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119538683
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (CID 119542324) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is CNCC1CCN(C(=O)CCc2ccc(OC)c(OC)c2OC)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The InChIKey is SFDLXCIUZYHZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-19-11-13-9-10-20(12-13)16(21)8-6-14-5-7-15(22-2)18(24-4)17(14)23-3/h5,7,13,19H,6,8-12H2,1-4H3.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one has a molecular weight of 336.43 g/mol, XLogP of 1.71, 8 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]-3-(2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 119542324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).