N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide

C23H30N2O4 — CID 99788008

IUPACN-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide
SMILESCCOc1ccc(OCC(=O)N(C)C[C@]2(O)CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H30N2O4/c1-3-28-20-9-11-21(12-10-20)29-16-22(26)24(2)17-23(27)13-14-25(18-23)15-19-7-5-4-6-8-19/h4-12,27H,3,13-18H2,1-2H3/t23-/m1/s1
InChIKeyMENYCGLKMOSKRU-HSZRJFAPSA-N
MW398.50 g/mol
LogP2.56
Rot. Bonds9

About N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide

N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide (PubChem CID 99788008) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide
PubChem CID99788008
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide
SMILESCCOc1ccc(OCC(=O)N(C)C[C@]2(O)CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H30N2O4/c1-3-28-20-9-11-21(12-10-20)29-16-22(26)24(2)17-23(27)13-14-25(18-23)15-19-7-5-4-6-8-19/h4-12,27H,3,13-18H2,1-2H3/t23-/m1/s1
InChIKeyMENYCGLKMOSKRU-HSZRJFAPSA-N
XLogP2.56
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylcarbamoyl]amino]ethyl]-2-phenoxyacetamide
CID 154863252
(3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide
CID 99788018
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-phenoxyacetamide
CID 114951541
(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 99957922
1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea
CID 138044335
N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
CID 124976415
2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 129460105
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-benzyl-3-[[(4,5-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497177
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-3-phenoxypropanamide
CID 110123966
2-(4-cyanophenoxy)-N-[(1-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 115760086

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide?
The IUPAC name of N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide (CID 99788008) is N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide.
What is the SMILES notation for N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide?
The canonical SMILES for N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide is CCOc1ccc(OCC(=O)N(C)C[C@]2(O)CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide?
The InChIKey is MENYCGLKMOSKRU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-28-20-9-11-21(12-10-20)29-16-22(26)24(2)17-23(27)13-14-25(18-23)15-19-7-5-4-6-8-19/h4-12,27H,3,13-18H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide?
N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide has a molecular weight of 398.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide is sourced from PubChem (CID 99788008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).