N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide

C18H26N4O3 — CID 113242467

IUPACN-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide
SMILESCCOC(OCC)c1cn(CC(=O)N(CC)Cc2ccccc2)nn1
InChIInChI=1S/C18H26N4O3/c1-4-21(12-15-10-8-7-9-11-15)17(23)14-22-13-16(19-20-22)18(24-5-2)25-6-3/h7-11,13,18H,4-6,12,14H2,1-3H3
InChIKeyKKOMMUXGJUSYCR-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.40
Rot. Bonds10

About N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide

N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide (PubChem CID 113242467) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide
PubChem CID113242467
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide
SMILESCCOC(OCC)c1cn(CC(=O)N(CC)Cc2ccccc2)nn1
InChIInChI=1S/C18H26N4O3/c1-4-21(12-15-10-8-7-9-11-15)17(23)14-22-13-16(19-20-22)18(24-5-2)25-6-3/h7-11,13,18H,4-6,12,14H2,1-3H3
InChIKeyKKOMMUXGJUSYCR-UHFFFAOYSA-N
XLogP2.40
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(3-methyl-2-pyridinyl)methyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 46957630
1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290154
2-(benzotriazol-1-yl)-N-benzyl-N-ethylacetamide
CID 166191100
1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
CID 113242468
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N-benzyl-2-(5-bromo-2-oxo-1-pyridinyl)-N-ethylacetamide
CID 112788534
2-(azepan-1-yl)-N-benzyl-N-ethylacetamide
CID 108998993
1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
CID 114497647
2-[4-(diethoxymethyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 66214348
N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-ethylacetamide
CID 8794570
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide (CID 113242467) is N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide is CCOC(OCC)c1cn(CC(=O)N(CC)Cc2ccccc2)nn1.
What is the InChIKey of N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide?
The InChIKey is KKOMMUXGJUSYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-4-21(12-15-10-8-7-9-11-15)17(23)14-22-13-16(19-20-22)18(24-5-2)25-6-3/h7-11,13,18H,4-6,12,14H2,1-3H3.
What are the key properties of N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide?
N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide has a molecular weight of 346.43 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide is sourced from PubChem (CID 113242467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).