1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol

C25H34N4O3 — CID 45210391

IUPAC1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCc2cnn(C)c2)cc1OCC(O)CN(C)Cc1ccccc1
InChIInChI=1S/C25H34N4O3/c1-28(16-20-7-5-4-6-8-20)18-23(30)19-32-25-13-21(9-10-24(25)31-3)14-26-12-11-22-15-27-29(2)17-22/h4-10,13,15,17,23,26,30H,11-12,14,16,18-19H2,1-3H3
InChIKeyDQBNKCOBUYZTIW-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.63
Rot. Bonds13

About 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol

1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45210391) 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-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
PubChem CID45210391
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCc2cnn(C)c2)cc1OCC(O)CN(C)Cc1ccccc1
InChIInChI=1S/C25H34N4O3/c1-28(16-20-7-5-4-6-8-20)18-23(30)19-32-25-13-21(9-10-24(25)31-3)14-26-12-11-22-15-27-29(2)17-22/h4-10,13,15,17,23,26,30H,11-12,14,16,18-19H2,1-3H3
InChIKeyDQBNKCOBUYZTIW-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45215278
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 45242008
1-[benzyl(methyl)amino]-3-[5-[(cyclopropylmethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45249548
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45243107
(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-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
CID 25461165
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45230857
(2S)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282784
(2R)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282788
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 26400260

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol (CID 45210391) is 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol is COc1ccc(CNCCc2cnn(C)c2)cc1OCC(O)CN(C)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is DQBNKCOBUYZTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-28(16-20-7-5-4-6-8-20)18-23(30)19-32-25-13-21(9-10-24(25)31-3)14-26-12-11-22-15-27-29(2)17-22/h4-10,13,15,17,23,26,30H,11-12,14,16,18-19H2,1-3H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 438.57 g/mol, XLogP of 2.63, 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-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45210391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).