N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide

C16H21N5O4 — CID 108519171

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide
SMILESCCOc1ccc(CCNC(=O)C(=O)Nn2cnnc2)cc1OCC
InChIInChI=1S/C16H21N5O4/c1-3-24-13-6-5-12(9-14(13)25-4-2)7-8-17-15(22)16(23)20-21-10-18-19-11-21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,22)(H,20,23)
InChIKeyHHWOTNPQFGQHPA-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.50
Rot. Bonds8

About N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide (PubChem CID 108519171) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide
PubChem CID108519171
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide
SMILESCCOc1ccc(CCNC(=O)C(=O)Nn2cnnc2)cc1OCC
InChIInChI=1S/C16H21N5O4/c1-3-24-13-6-5-12(9-14(13)25-4-2)7-8-17-15(22)16(23)20-21-10-18-19-11-21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,22)(H,20,23)
InChIKeyHHWOTNPQFGQHPA-UHFFFAOYSA-N
XLogP0.50
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518152
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(2-hydroxyethyl)-N'-methyloxamide
CID 108526714
N'-cycloheptyl-N-[2-(3,4-diethoxyphenyl)ethyl]oxamide
CID 108529732
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 108512624
N'-cyclohexyl-N-[2-(3,4-diethoxyphenyl)ethyl]oxamide
CID 108504420
N-[2-(3,4-diethoxyphenyl)ethyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517275
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(3-methyl-2-pyridinyl)oxamide
CID 108529757
2-[3-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19623434
N-[2-(3,4-diethoxyphenyl)ethyl]-2-pyrazol-1-ylpropanamide
CID 134060511

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide (CID 108519171) is N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide is CCOc1ccc(CCNC(=O)C(=O)Nn2cnnc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide?
The InChIKey is HHWOTNPQFGQHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-3-24-13-6-5-12(9-14(13)25-4-2)7-8-17-15(22)16(23)20-21-10-18-19-11-21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,22)(H,20,23).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide has a molecular weight of 347.38 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide is sourced from PubChem (CID 108519171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).