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

C21H36N4O3 — CID 72857305

IUPAC1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CN2CCN(C)CC2)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C21H36N4O3/c1-22-6-10-24(11-7-22)15-18-4-5-20(27-3)14-21(18)28-17-19(26)16-25-12-8-23(2)9-13-25/h4-5,14,19,26H,6-13,15-17H2,1-3H3
InChIKeyNDSYBEJBHSKVRD-UHFFFAOYSA-N
MW392.54 g/mol
LogP0.43
Rot. Bonds8

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

1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 72857305) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID72857305
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CN2CCN(C)CC2)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C21H36N4O3/c1-22-6-10-24(11-7-22)15-18-4-5-20(27-3)14-21(18)28-17-19(26)16-25-12-8-23(2)9-13-25/h4-5,14,19,26H,6-13,15-17H2,1-3H3
InChIKeyNDSYBEJBHSKVRD-UHFFFAOYSA-N
XLogP0.43
TPSA51.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72939752
(2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97283453
(2S)-1-[2-(4-azaspiro[2.5]octan-4-ylmethyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97270450
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45234542
1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45201245
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97278113
(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-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97268684
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
1-(4-methoxyphenoxy)-3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 12902639
1-[(2S)-3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97284935

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 72857305) is 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1ccc(CN2CCN(C)CC2)c(OCC(O)CN2CCN(C)CC2)c1.
What is the InChIKey of 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is NDSYBEJBHSKVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-22-6-10-24(11-7-22)15-18-4-5-20(27-3)14-21(18)28-17-19(26)16-25-12-8-23(2)9-13-25/h4-5,14,19,26H,6-13,15-17H2,1-3H3.
What are the key properties of 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 392.54 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 72857305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).