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

C23H39N3O3 — CID 45248101

IUPAC1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CN2CCN(C)CC2)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C23H39N3O3/c1-24-12-14-26(15-13-24)17-20-8-9-22(28-2)16-23(20)29-19-21(27)18-25-10-6-4-3-5-7-11-25/h8-9,16,21,27H,3-7,10-15,17-19H2,1-2H3
InChIKeyCREFWDVWJYZUCC-UHFFFAOYSA-N
MW405.58 g/mol
LogP2.45
Rot. Bonds8

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

1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol (PubChem CID 45248101) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
PubChem CID45248101
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CN2CCN(C)CC2)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C23H39N3O3/c1-24-12-14-26(15-13-24)17-20-8-9-22(28-2)16-23(20)29-19-21(27)18-25-10-6-4-3-5-7-11-25/h8-9,16,21,27H,3-7,10-15,17-19H2,1-2H3
InChIKeyCREFWDVWJYZUCC-UHFFFAOYSA-N
XLogP2.45
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45201245
1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72939752
(2S)-1-[2-(4-azaspiro[2.5]octan-4-ylmethyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97270450
(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
(2R)-1-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97268684
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97278113
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45234542
1-(azocan-1-yl)-3-[2-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45202487
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-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol (CID 45248101) is 1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol is COc1ccc(CN2CCN(C)CC2)c(OCC(O)CN2CCCCCCC2)c1.
What is the InChIKey of 1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol?
The InChIKey is CREFWDVWJYZUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-24-12-14-26(15-13-24)17-20-8-9-22(28-2)16-23(20)29-19-21(27)18-25-10-6-4-3-5-7-11-25/h8-9,16,21,27H,3-7,10-15,17-19H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol has a molecular weight of 405.58 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45248101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).