1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone

C23H30N2O4 — CID 8793275

IUPAC1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1ccc(CN(C)CC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H30N2O4/c1-24(15-17-7-9-18(27-2)10-8-17)16-23(26)25-13-5-6-21(25)20-14-19(28-3)11-12-22(20)29-4/h7-12,14,21H,5-6,13,15-16H2,1-4H3/t21-/m1/s1
InChIKeyDDYXKEJRXXBLRQ-OAQYLSRUSA-N
MW398.50 g/mol
LogP3.51
Rot. Bonds8

About 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone (PubChem CID 8793275) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
PubChem CID8793275
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1ccc(CN(C)CC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H30N2O4/c1-24(15-17-7-9-18(27-2)10-8-17)16-23(26)25-13-5-6-21(25)20-14-19(28-3)11-12-22(20)29-4/h7-12,14,21H,5-6,13,15-16H2,1-4H3/t21-/m1/s1
InChIKeyDDYXKEJRXXBLRQ-OAQYLSRUSA-N
XLogP3.51
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
CID 78822271
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 55853111
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
CID 60505327
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]ethanone
CID 60509738
2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 56550721
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847124
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847120
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone (CID 8793275) is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone is COc1ccc(CN(C)CC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The InChIKey is DDYXKEJRXXBLRQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24(15-17-7-9-18(27-2)10-8-17)16-23(26)25-13-5-6-21(25)20-14-19(28-3)11-12-22(20)29-4/h7-12,14,21H,5-6,13,15-16H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone has a molecular weight of 398.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 8793275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).