1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol

C24H42N4O4 — CID 3131868

IUPAC1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol
SMILESCN1CCN(CCC(O)COc2ccc(OCC(O)CCN3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C24H42N4O4/c1-25-11-15-27(16-12-25)9-7-21(29)19-31-23-3-5-24(6-4-23)32-20-22(30)8-10-28-17-13-26(2)14-18-28/h3-6,21-22,29-30H,7-20H2,1-2H3
InChIKeySLVBIVRXIBXHHB-UHFFFAOYSA-N
MW450.62 g/mol
LogP0.44
Rot. Bonds12

About 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol

1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol (PubChem CID 3131868) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol
PubChem CID3131868
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Name1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol
SMILESCN1CCN(CCC(O)COc2ccc(OCC(O)CCN3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C24H42N4O4/c1-25-11-15-27(16-12-25)9-7-21(29)19-31-23-3-5-24(6-4-23)32-20-22(30)8-10-28-17-13-26(2)14-18-28/h3-6,21-22,29-30H,7-20H2,1-2H3
InChIKeySLVBIVRXIBXHHB-UHFFFAOYSA-N
XLogP0.44
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
(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
1-(4-chlorophenoxy)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-2-ol
CID 14422864
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
1-(4-chlorophenoxy)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
CID 14422865
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone
CID 98311938
1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
CID 14422870
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
1-(4-bromophenoxy)-4-(4-phenylpiperazin-1-yl)butan-2-ol
CID 14422879
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol (CID 3131868) is 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol is CN1CCN(CCC(O)COc2ccc(OCC(O)CCN3CCN(C)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol?
The InChIKey is SLVBIVRXIBXHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-25-11-15-27(16-12-25)9-7-21(29)19-31-23-3-5-24(6-4-23)32-20-22(30)8-10-28-17-13-26(2)14-18-28/h3-6,21-22,29-30H,7-20H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol?
1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol has a molecular weight of 450.62 g/mol, XLogP of 0.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol is sourced from PubChem (CID 3131868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).