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

C24H35N3O4 — CID 45234542

IUPAC1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CNCCOc2ccccc2)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C24H35N3O4/c1-26-11-13-27(14-12-26)18-21(28)19-31-24-16-23(29-2)9-8-20(24)17-25-10-15-30-22-6-4-3-5-7-22/h3-9,16,21,25,28H,10-15,17-19H2,1-2H3
InChIKeyJUGCECCGCCGMGY-UHFFFAOYSA-N
MW429.56 g/mol
LogP1.85
Rot. Bonds12

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

1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 45234542) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID45234542
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1ccc(CNCCOc2ccccc2)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C24H35N3O4/c1-26-11-13-27(14-12-26)18-21(28)19-31-24-16-23(29-2)9-8-20(24)17-25-10-15-30-22-6-4-3-5-7-22/h3-9,16,21,25,28H,10-15,17-19H2,1-2H3
InChIKeyJUGCECCGCCGMGY-UHFFFAOYSA-N
XLogP1.85
TPSA66.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
(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-methoxy-4-[(2-phenoxyethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 29027193
1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45200306
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
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
1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol
CID 171442383
(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7165456
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97278113

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 45234542) is 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1ccc(CNCCOc2ccccc2)c(OCC(O)CN2CCN(C)CC2)c1.
What is the InChIKey of 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is JUGCECCGCCGMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-26-11-13-27(14-12-26)18-21(28)19-31-24-16-23(29-2)9-8-20(24)17-25-10-15-30-22-6-4-3-5-7-22/h3-9,16,21,25,28H,10-15,17-19H2,1-2H3.
What are the key properties of 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 429.56 g/mol, XLogP of 1.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 45234542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).