(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C22H38N4O4 — CID 7081025

IUPAC(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C22H38N4O4/c1-23-7-11-25(12-8-23)15-19(27)17-29-21-3-5-22(6-4-21)30-18-20(28)16-26-13-9-24(2)10-14-26/h3-6,19-20,27-28H,7-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyFSYZKFFCUNLRGK-PMACEKPBSA-N
MW422.57 g/mol
LogP-0.34
Rot. Bonds10

About (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 7081025) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID7081025
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C22H38N4O4/c1-23-7-11-25(12-8-23)15-19(27)17-29-21-3-5-22(6-4-21)30-18-20(28)16-26-13-9-24(2)10-14-26/h3-6,19-20,27-28H,7-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyFSYZKFFCUNLRGK-PMACEKPBSA-N
XLogP-0.34
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol
CID 3131868
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083
1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 2770407
1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 172554610
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
4-[[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1-methylpiperazin-2-one
CID 72889018

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 7081025) is (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCN(C)CC3)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is FSYZKFFCUNLRGK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-23-7-11-25(12-8-23)15-19(27)17-29-21-3-5-22(6-4-21)30-18-20(28)16-26-13-9-24(2)10-14-26/h3-6,19-20,27-28H,7-18H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 422.57 g/mol, XLogP of -0.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 7081025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).