2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one

C19H36N4O3 — CID 155148461

IUPAC2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one
SMILESCC(C)NCCOCCOCc1cn(CCCCCC(=O)C(C)C)nn1
InChIInChI=1S/C19H36N4O3/c1-16(2)19(24)8-6-5-7-10-23-14-18(21-22-23)15-26-13-12-25-11-9-20-17(3)4/h14,16-17,20H,5-13,15H2,1-4H3
InChIKeyXDOJEUNVKGKRJU-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.59
Rot. Bonds16

About 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one

2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one (PubChem CID 155148461) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one.

Molecular Properties

Compound Name2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one
PubChem CID155148461
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Name2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one
SMILESCC(C)NCCOCCOCc1cn(CCCCCC(=O)C(C)C)nn1
InChIInChI=1S/C19H36N4O3/c1-16(2)19(24)8-6-5-7-10-23-14-18(21-22-23)15-26-13-12-25-11-9-20-17(3)4/h14,16-17,20H,5-13,15H2,1-4H3
InChIKeyXDOJEUNVKGKRJU-UHFFFAOYSA-N
XLogP2.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one?
The IUPAC name of 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one (CID 155148461) is 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one.
What is the SMILES notation for 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one?
The canonical SMILES for 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one is CC(C)NCCOCCOCc1cn(CCCCCC(=O)C(C)C)nn1.
What is the InChIKey of 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one?
The InChIKey is XDOJEUNVKGKRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-16(2)19(24)8-6-5-7-10-23-14-18(21-22-23)15-26-13-12-25-11-9-20-17(3)4/h14,16-17,20H,5-13,15H2,1-4H3.
What are the key properties of 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one?
2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one has a molecular weight of 368.52 g/mol, XLogP of 2.59, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one is sourced from PubChem (CID 155148461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).