1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone

C25H28N2O3 — CID 78841274

IUPAC1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)c2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C25H28N2O3/c1-26(21-12-10-18-7-4-5-8-19(18)15-21)17-25(28)27-14-6-9-22(27)20-11-13-23(29-2)24(16-20)30-3/h4-5,7-8,10-13,15-16,22H,6,9,14,17H2,1-3H3
InChIKeyDYZZIFZNEHFZKR-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.66
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone (PubChem CID 78841274) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
PubChem CID78841274
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)c2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C25H28N2O3/c1-26(21-12-10-18-7-4-5-8-19(18)15-21)17-25(28)27-14-6-9-22(27)20-11-13-23(29-2)24(16-20)30-3/h4-5,7-8,10-13,15-16,22H,6,9,14,17H2,1-3H3
InChIKeyDYZZIFZNEHFZKR-UHFFFAOYSA-N
XLogP4.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 9348494
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone
CID 78901182
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841084
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
CID 60505327
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone
CID 78841657
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86929184
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone (CID 78841274) is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone is COc1ccc(C2CCCN2C(=O)CN(C)c2ccc3ccccc3c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone?
The InChIKey is DYZZIFZNEHFZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-26(21-12-10-18-7-4-5-8-19(18)15-21)17-25(28)27-14-6-9-22(27)20-11-13-23(29-2)24(16-20)30-3/h4-5,7-8,10-13,15-16,22H,6,9,14,17H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone?
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone has a molecular weight of 404.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone is sourced from PubChem (CID 78841274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).