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

C25H34N4O3 — CID 45243107

IUPAC1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCn2ccnc2C)cc1OCC(O)CN(C)Cc1ccccc1
InChIInChI=1S/C25H34N4O3/c1-20-27-12-14-29(20)13-11-26-16-22-9-10-24(31-3)25(15-22)32-19-23(30)18-28(2)17-21-7-5-4-6-8-21/h4-10,12,14-15,23,26,30H,11,13,16-19H2,1-3H3
InChIKeySJYKJHBPDGFLRI-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.86
Rot. Bonds13

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

1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45243107) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
PubChem CID45243107
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCn2ccnc2C)cc1OCC(O)CN(C)Cc1ccccc1
InChIInChI=1S/C25H34N4O3/c1-20-27-12-14-29(20)13-11-26-16-22-9-10-24(31-3)25(15-22)32-19-23(30)18-28(2)17-21-7-5-4-6-8-21/h4-10,12,14-15,23,26,30H,11,13,16-19H2,1-3H3
InChIKeySJYKJHBPDGFLRI-UHFFFAOYSA-N
XLogP2.86
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.86
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

(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42513918
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 45242008
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45230857
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45210391
(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408578
(2R)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408580
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45215278
1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
CID 25461165
1-[benzyl(methyl)amino]-3-[5-[(cyclopropylmethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45249548
(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 26400260
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
(2S)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282784

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol (CID 45243107) is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol is COc1ccc(CNCCn2ccnc2C)cc1OCC(O)CN(C)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is SJYKJHBPDGFLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-20-27-12-14-29(20)13-11-26-16-22-9-10-24(31-3)25(15-22)32-19-23(30)18-28(2)17-21-7-5-4-6-8-21/h4-10,12,14-15,23,26,30H,11,13,16-19H2,1-3H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol?
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 438.57 g/mol, XLogP of 2.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45243107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).