1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

C23H39N3O4 — CID 45213474

IUPAC1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
SMILESCOc1ccc(CN(C)C2CCOCC2)cc1OCC(O)CN1CCCN(C)CC1
InChIInChI=1S/C23H39N3O4/c1-24-9-4-10-26(12-11-24)17-21(27)18-30-23-15-19(5-6-22(23)28-3)16-25(2)20-7-13-29-14-8-20/h5-6,15,20-21,27H,4,7-14,16-18H2,1-3H3
InChIKeyYMCLIFIAEGWDKH-UHFFFAOYSA-N
MW421.58 g/mol
LogP1.68
Rot. Bonds9

About 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol (PubChem CID 45213474) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
PubChem CID45213474
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Name1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
SMILESCOc1ccc(CN(C)C2CCOCC2)cc1OCC(O)CN1CCCN(C)CC1
InChIInChI=1S/C23H39N3O4/c1-24-9-4-10-26(12-11-24)17-21(27)18-30-23-15-19(5-6-22(23)28-3)16-25(2)20-7-13-29-14-8-20/h5-6,15,20-21,27H,4,7-14,16-18H2,1-3H3
InChIKeyYMCLIFIAEGWDKH-UHFFFAOYSA-N
XLogP1.68
TPSA57.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
1-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45181608
1-(2-azaspiro[4.4]nonan-2-yl)-3-[2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]phenoxy]propan-2-ol
CID 175645803
(2S)-1-[4-[[cyclopentylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269233
1-[4-[[cyclobutylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72928593
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
1-[5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72893158
methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate
CID 45211125
1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45202611
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]azetidin-3-ol
CID 97272327
(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 51633984

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol (CID 45213474) is 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol is COc1ccc(CN(C)C2CCOCC2)cc1OCC(O)CN1CCCN(C)CC1.
What is the InChIKey of 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?
The InChIKey is YMCLIFIAEGWDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O4/c1-24-9-4-10-26(12-11-24)17-21(27)18-30-23-15-19(5-6-22(23)28-3)16-25(2)20-7-13-29-14-8-20/h5-6,15,20-21,27H,4,7-14,16-18H2,1-3H3.
What are the key properties of 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol?
1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol has a molecular weight of 421.58 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol is sourced from PubChem (CID 45213474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).