1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C23H38N2O4 — CID 45168930

IUPAC1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN(C)CCC2CCOCC2)c(OCC(O)CN2CCCC2)c1
InChIInChI=1S/C23H38N2O4/c1-24(12-7-19-8-13-28-14-9-19)16-20-5-6-22(27-2)15-23(20)29-18-21(26)17-25-10-3-4-11-25/h5-6,15,19,21,26H,3-4,7-14,16-18H2,1-2H3
InChIKeyHQMWTITVKRCWEC-UHFFFAOYSA-N
MW406.57 g/mol
LogP2.78
Rot. Bonds11

About 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 45168930) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID45168930
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN(C)CCC2CCOCC2)c(OCC(O)CN2CCCC2)c1
InChIInChI=1S/C23H38N2O4/c1-24(12-7-19-8-13-28-14-9-19)16-20-5-6-22(27-2)15-23(20)29-18-21(26)17-25-10-3-4-11-25/h5-6,15,19,21,26H,3-4,7-14,16-18H2,1-2H3
InChIKeyHQMWTITVKRCWEC-UHFFFAOYSA-N
XLogP2.78
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol with MolForge

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Related Compounds

1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
CID 45199240
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97278113
1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45201245
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
(2R)-1-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97268684
1-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904927
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
1-[(2R)-2-hydroxy-3-[4-methoxy-2-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42525570
2-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl-methylamino]-N-methylacetamide
CID 72869934
ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 45213843
1-[(2S)-3-[2-[[cyclohexyl(methyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25294395

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 45168930) is 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1ccc(CN(C)CCC2CCOCC2)c(OCC(O)CN2CCCC2)c1.
What is the InChIKey of 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is HQMWTITVKRCWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-24(12-7-19-8-13-28-14-9-19)16-20-5-6-22(27-2)15-23(20)29-18-21(26)17-25-10-3-4-11-25/h5-6,15,19,21,26H,3-4,7-14,16-18H2,1-2H3.
What are the key properties of 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 406.57 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 45168930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).