2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C22H28N2O4 — CID 119128849

IUPAC2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cccc(C(O)CNCc2ccccc2OCC(=O)N2CCCC2)c1
InChIInChI=1S/C22H28N2O4/c1-27-19-9-6-8-17(13-19)20(25)15-23-14-18-7-2-3-10-21(18)28-16-22(26)24-11-4-5-12-24/h2-3,6-10,13,20,23,25H,4-5,11-12,14-16H2,1H3
InChIKeyZANGMBWCTWCNAV-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.52
Rot. Bonds9

About 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 119128849) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID119128849
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cccc(C(O)CNCc2ccccc2OCC(=O)N2CCCC2)c1
InChIInChI=1S/C22H28N2O4/c1-27-19-9-6-8-17(13-19)20(25)15-23-14-18-7-2-3-10-21(18)28-16-22(26)24-11-4-5-12-24/h2-3,6-10,13,20,23,25H,4-5,11-12,14-16H2,1H3
InChIKeyZANGMBWCTWCNAV-UHFFFAOYSA-N
XLogP2.52
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109358
2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 32663181
(1R)-2-[(2-methoxyphenyl)methylamino]-1-(3-phenylmethoxyphenyl)ethanol
CID 46893592
2-[2-[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 47008163
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
2-[2-(hydroxymethyl)-4-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 43268016
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
1-(3-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 60896885
2-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-N-propan-2-ylacetamide
CID 81134737
2-(1H-indol-4-ylmethylamino)-1-(3-methoxyphenyl)ethanol
CID 111114815

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 119128849) is 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is COc1cccc(C(O)CNCc2ccccc2OCC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZANGMBWCTWCNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-27-19-9-6-8-17(13-19)20(25)15-23-14-18-7-2-3-10-21(18)28-16-22(26)24-11-4-5-12-24/h2-3,6-10,13,20,23,25H,4-5,11-12,14-16H2,1H3.
What are the key properties of 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 384.48 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 119128849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).