(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol

C25H37N3O3 — CID 29210535

IUPAC(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(C[C@H](O)COc2ccc(CNCc3cccc(C)c3)cc2OC)CC1
InChIInChI=1S/C25H37N3O3/c1-4-27-10-12-28(13-11-27)18-23(29)19-31-24-9-8-22(15-25(24)30-3)17-26-16-21-7-5-6-20(2)14-21/h5-9,14-15,23,26,29H,4,10-13,16-19H2,1-3H3/t23-/m0/s1
InChIKeyBEZLZIHSFXXBJU-QHCPKHFHSA-N
MW427.59 g/mol
LogP2.67
Rot. Bonds11

About (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol

(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 29210535) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID29210535
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(C[C@H](O)COc2ccc(CNCc3cccc(C)c3)cc2OC)CC1
InChIInChI=1S/C25H37N3O3/c1-4-27-10-12-28(13-11-27)18-23(29)19-31-24-9-8-22(15-25(24)30-3)17-26-16-21-7-5-6-20(2)14-21/h5-9,14-15,23,26,29H,4,10-13,16-19H2,1-3H3/t23-/m0/s1
InChIKeyBEZLZIHSFXXBJU-QHCPKHFHSA-N
XLogP2.67
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45222649
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45239803
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
1-[4-(ethylaminomethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45240559
1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42212119
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol (CID 29210535) is (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol is CCN1CCN(C[C@H](O)COc2ccc(CNCc3cccc(C)c3)cc2OC)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is BEZLZIHSFXXBJU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-4-27-10-12-28(13-11-27)18-23(29)19-31-24-9-8-22(15-25(24)30-3)17-26-16-21-7-5-6-20(2)14-21/h5-9,14-15,23,26,29H,4,10-13,16-19H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol?
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 427.59 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 29210535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).