4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one

C21H31ClN2O3 — CID 46993373

IUPAC4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one
SMILESCCOc1cc(Cl)c(CN(C)CC2CC(=O)N(C3CCCC3)C2)cc1OC
InChIInChI=1S/C21H31ClN2O3/c1-4-27-20-11-18(22)16(10-19(20)26-3)14-23(2)12-15-9-21(25)24(13-15)17-7-5-6-8-17/h10-11,15,17H,4-9,12-14H2,1-3H3
InChIKeyAPWXYKZMVNLMIG-UHFFFAOYSA-N
MW394.94 g/mol
LogP3.97
Rot. Bonds8

About 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one

4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one (PubChem CID 46993373) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one
PubChem CID46993373
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one
SMILESCCOc1cc(Cl)c(CN(C)CC2CC(=O)N(C3CCCC3)C2)cc1OC
InChIInChI=1S/C21H31ClN2O3/c1-4-27-20-11-18(22)16(10-19(20)26-3)14-23(2)12-15-9-21(25)24(13-15)17-7-5-6-8-17/h10-11,15,17H,4-9,12-14H2,1-3H3
InChIKeyAPWXYKZMVNLMIG-UHFFFAOYSA-N
XLogP3.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(6-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one
CID 50968396
3-[[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl-methylamino]methyl]-1H-quinolin-2-one
CID 131927078
(4R)-1-cyclopentyl-4-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]pyrrolidin-2-one
CID 95121113
1-cyclopentyl-4-[[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]methyl]pyrrolidin-2-one
CID 74233085
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 77096960
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 99950516
(4S)-4-[[(3-cyclohexylimidazol-4-yl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one
CID 124849465
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-[(2,4-dichlorophenyl)methyl]-1-methylurea
CID 131949003
1-cyclopentyl-4-[[methyl-[(E)-2-methylbut-2-enyl]amino]methyl]pyrrolidin-2-one
CID 50985024
1-cyclopentyl-4-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]methyl]pyrrolidin-2-one
CID 91839192
(4S)-1-cyclopentyl-4-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-2-one
CID 95122565

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one?
The IUPAC name of 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one (CID 46993373) is 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one.
What is the SMILES notation for 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one?
The canonical SMILES for 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one is CCOc1cc(Cl)c(CN(C)CC2CC(=O)N(C3CCCC3)C2)cc1OC.
What is the InChIKey of 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one?
The InChIKey is APWXYKZMVNLMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-4-27-20-11-18(22)16(10-19(20)26-3)14-23(2)12-15-9-21(25)24(13-15)17-7-5-6-8-17/h10-11,15,17H,4-9,12-14H2,1-3H3.
What are the key properties of 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one?
4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one has a molecular weight of 394.94 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one is sourced from PubChem (CID 46993373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).