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

C24H38N4O3 — CID 45200306

IUPAC1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCn2ccnc2C)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C24H38N4O3/c1-20-26-11-15-28(20)14-10-25-17-21-8-9-23(30-2)16-24(21)31-19-22(29)18-27-12-6-4-3-5-7-13-27/h8-9,11,15-16,22,25,29H,3-7,10,12-14,17-19H2,1-2H3
InChIKeyDRMJVFXEOZSJBZ-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.00
Rot. Bonds11

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

1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45200306) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
PubChem CID45200306
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCn2ccnc2C)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C24H38N4O3/c1-20-26-11-15-28(20)14-10-25-17-21-8-9-23(30-2)16-24(21)31-19-22(29)18-27-12-6-4-3-5-7-13-27/h8-9,11,15-16,22,25,29H,3-7,10,12-14,17-19H2,1-2H3
InChIKeyDRMJVFXEOZSJBZ-UHFFFAOYSA-N
XLogP3.00
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
1-(azocan-1-yl)-3-[2-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45202487
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45234542
ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 45213843
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
(2R)-1-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97268684
1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45250857
1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45170985
1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 45216069

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol (CID 45200306) is 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol is COc1ccc(CNCCn2ccnc2C)c(OCC(O)CN2CCCCCCC2)c1.
What is the InChIKey of 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is DRMJVFXEOZSJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-20-26-11-15-28(20)14-10-25-17-21-8-9-23(30-2)16-24(21)31-19-22(29)18-27-12-6-4-3-5-7-13-27/h8-9,11,15-16,22,25,29H,3-7,10,12-14,17-19H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 430.59 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45200306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).