methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate

C20H33N3O5 — CID 45211125

IUPACmethyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(OC)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C20H33N3O5/c1-21-7-9-23(10-8-21)13-17(24)15-28-19-11-16(5-6-18(19)26-3)12-22(2)14-20(25)27-4/h5-6,11,17,24H,7-10,12-15H2,1-4H3
InChIKeyRMJRFCGWFWNVMA-UHFFFAOYSA-N
MW395.50 g/mol
LogP0.29
Rot. Bonds10

About methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate

methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate (PubChem CID 45211125) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate
PubChem CID45211125
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Namemethyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(OC)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C20H33N3O5/c1-21-7-9-23(10-8-21)13-17(24)15-28-19-11-16(5-6-18(19)26-3)12-22(2)14-20(25)27-4/h5-6,11,17,24H,7-10,12-15H2,1-4H3
InChIKeyRMJRFCGWFWNVMA-UHFFFAOYSA-N
XLogP0.29
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate with MolForge

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Related Compounds

1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45202611
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 51633984
1-[5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72893158
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
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-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45210203
1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
CID 45213474
1-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]azetidin-3-ol
CID 97272327
1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45184487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate (CID 45211125) is methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1ccc(OC)c(OCC(O)CN2CCN(C)CC2)c1.
What is the InChIKey of methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate?
The InChIKey is RMJRFCGWFWNVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-21-7-9-23(10-8-21)13-17(24)15-28-19-11-16(5-6-18(19)26-3)12-22(2)14-20(25)27-4/h5-6,11,17,24H,7-10,12-15H2,1-4H3.
What are the key properties of methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate?
methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate has a molecular weight of 395.50 g/mol, XLogP of 0.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate is sourced from PubChem (CID 45211125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).