(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C25H37N3O3 — CID 51633984

IUPAC(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CN(C)CCc2ccccc2)cc1OC[C@@H](O)CN1CCN(C)CC1
InChIInChI=1S/C25H37N3O3/c1-26-13-15-28(16-14-26)19-23(29)20-31-25-17-22(9-10-24(25)30-3)18-27(2)12-11-21-7-5-4-6-8-21/h4-10,17,23,29H,11-16,18-20H2,1-3H3/t23-/m0/s1
InChIKeyISKLANXTLSQWOW-QHCPKHFHSA-N
MW427.59 g/mol
LogP2.36
Rot. Bonds11

About (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 51633984) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID51633984
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CN(C)CCc2ccccc2)cc1OC[C@@H](O)CN1CCN(C)CC1
InChIInChI=1S/C25H37N3O3/c1-26-13-15-28(16-14-26)19-23(29)20-31-25-17-22(9-10-24(25)30-3)18-27(2)12-11-21-7-5-4-6-8-21/h4-10,17,23,29H,11-16,18-20H2,1-3H3/t23-/m0/s1
InChIKeyISKLANXTLSQWOW-QHCPKHFHSA-N
XLogP2.36
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol with MolForge

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Related Compounds

1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
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
(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 28698282
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
(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30728861
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-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]azetidin-3-ol
CID 97272327
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 51633984) is (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1ccc(CN(C)CCc2ccccc2)cc1OC[C@@H](O)CN1CCN(C)CC1.
What is the InChIKey of (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is ISKLANXTLSQWOW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-26-13-15-28(16-14-26)19-23(29)20-31-25-17-22(9-10-24(25)30-3)18-27(2)12-11-21-7-5-4-6-8-21/h4-10,17,23,29H,11-16,18-20H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 427.59 g/mol, XLogP of 2.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 51633984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).