1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol

C18H27N5O2 — CID 56802826

IUPAC1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)CN1CCOC(Cn2cncn2)C1
InChIInChI=1S/C18H27N5O2/c1-21(9-16-5-3-2-4-6-16)10-17(24)11-22-7-8-25-18(12-22)13-23-15-19-14-20-23/h2-6,14-15,17-18,24H,7-13H2,1H3
InChIKeyXCYPVBFOZPMOOP-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.47
Rot. Bonds8

About 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol

1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol (PubChem CID 56802826) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
PubChem CID56802826
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)CN1CCOC(Cn2cncn2)C1
InChIInChI=1S/C18H27N5O2/c1-21(9-16-5-3-2-4-6-16)10-17(24)11-22-7-8-25-18(12-22)13-23-15-19-14-20-23/h2-6,14-15,17-18,24H,7-13H2,1H3
InChIKeyXCYPVBFOZPMOOP-UHFFFAOYSA-N
XLogP0.47
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-methylpiperidin-1-yl)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95610468
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843690
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95329378
N-methyl-N-[(1R)-1-phenylethyl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 100843546
(1S)-1-(4-fluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanol
CID 95329376
2-phenyl-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 56780681
(2S)-2-phenyl-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95610148
N-[(3-fluorophenyl)methyl]-N-methyl-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 95610060
N-[(3-fluorophenyl)methyl]-N-methyl-2-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 56802736
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843702
(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95348630
4-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 154748031

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol (CID 56802826) is 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol is CN(Cc1ccccc1)CC(O)CN1CCOC(Cn2cncn2)C1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol?
The InChIKey is XCYPVBFOZPMOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-21(9-16-5-3-2-4-6-16)10-17(24)11-22-7-8-25-18(12-22)13-23-15-19-14-20-23/h2-6,14-15,17-18,24H,7-13H2,1H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol?
1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol has a molecular weight of 345.45 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol is sourced from PubChem (CID 56802826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).