2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C23H30N2O3 — CID 119109358

IUPAC2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C)cc1CCNCc1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C23H30N2O3/c1-18-9-10-21(27-2)19(15-18)11-12-24-16-20-7-3-4-8-22(20)28-17-23(26)25-13-5-6-14-25/h3-4,7-10,15,24H,5-6,11-14,16-17H2,1-2H3
InChIKeyQOHPOWSJGBFTTL-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.34
Rot. Bonds9

About 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 119109358) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID119109358
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C)cc1CCNCc1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C23H30N2O3/c1-18-9-10-21(27-2)19(15-18)11-12-24-16-20-7-3-4-8-22(20)28-17-23(26)25-13-5-6-14-25/h3-4,7-10,15,24H,5-6,11-14,16-17H2,1-2H3
InChIKeyQOHPOWSJGBFTTL-UHFFFAOYSA-N
XLogP3.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119125956
2-[2-(hydroxymethyl)-4-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 63325592
2-[4-methyl-2-(methylaminomethyl)phenoxy]-1-piperidin-1-ylethanone
CID 63323495
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 154863719
1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000634
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 107695945
1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109310
2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119128849
2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 119109358) is 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is COc1ccc(C)cc1CCNCc1ccccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is QOHPOWSJGBFTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-18-9-10-21(27-2)19(15-18)11-12-24-16-20-7-3-4-8-22(20)28-17-23(26)25-13-5-6-14-25/h3-4,7-10,15,24H,5-6,11-14,16-17H2,1-2H3.
What are the key properties of 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 382.50 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 119109358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).