1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol

C23H30N4O2 — CID 45249777

IUPAC1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)COc1ccc(CNCCn2ccnc2)cc1
InChIInChI=1S/C23H30N4O2/c1-26(16-21-5-3-2-4-6-21)17-22(28)18-29-23-9-7-20(8-10-23)15-24-11-13-27-14-12-25-19-27/h2-10,12,14,19,22,24,28H,11,13,15-18H2,1H3
InChIKeyXGMSYXSTRBEUCO-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.54
Rot. Bonds12

About 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol

1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45249777) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID45249777
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)COc1ccc(CNCCn2ccnc2)cc1
InChIInChI=1S/C23H30N4O2/c1-26(16-21-5-3-2-4-6-21)17-22(28)18-29-23-9-7-20(8-10-23)15-24-11-13-27-14-12-25-19-27/h2-10,12,14,19,22,24,28H,11,13,15-18H2,1H3
InChIKeyXGMSYXSTRBEUCO-UHFFFAOYSA-N
XLogP2.54
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[benzyl(methyl)amino]-3-[4-[(2-pyrazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45241369
(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 26323939
(2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 42474878
(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42384487
(2S)-1-[methyl-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]amino]-3-phenoxypropan-2-ol
CID 129455433
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
CID 42396084
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-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 45242008
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol (CID 45249777) is 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol is CN(Cc1ccccc1)CC(O)COc1ccc(CNCCn2ccnc2)cc1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is XGMSYXSTRBEUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-26(16-21-5-3-2-4-6-21)17-22(28)18-29-23-9-7-20(8-10-23)15-24-11-13-27-14-12-25-19-27/h2-10,12,14,19,22,24,28H,11,13,15-18H2,1H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol?
1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 394.52 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45249777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).