2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

C19H26N4O4 — CID 91910807

IUPAC2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCCOc1ccc(CC(=O)NC2CCc3n[nH]c(=O)n3CC2)cc1OCC
InChIInChI=1S/C19H26N4O4/c1-3-26-15-7-5-13(11-16(15)27-4-2)12-18(24)20-14-6-8-17-21-22-19(25)23(17)10-9-14/h5,7,11,14H,3-4,6,8-10,12H2,1-2H3,(H,20,24)(H,22,25)
InChIKeyDOPOGWHSHASMIW-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.43
Rot. Bonds7

About 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (PubChem CID 91910807) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
PubChem CID91910807
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCCOc1ccc(CC(=O)NC2CCc3n[nH]c(=O)n3CC2)cc1OCC
InChIInChI=1S/C19H26N4O4/c1-3-26-15-7-5-13(11-16(15)27-4-2)12-18(24)20-14-6-8-17-21-22-19(25)23(17)10-9-14/h5,7,11,14H,3-4,6,8-10,12H2,1-2H3,(H,20,24)(H,22,25)
InChIKeyDOPOGWHSHASMIW-UHFFFAOYSA-N
XLogP1.43
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The IUPAC name of 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (CID 91910807) is 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is CCOc1ccc(CC(=O)NC2CCc3n[nH]c(=O)n3CC2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The InChIKey is DOPOGWHSHASMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-3-26-15-7-5-13(11-16(15)27-4-2)12-18(24)20-14-6-8-17-21-22-19(25)23(17)10-9-14/h5,7,11,14H,3-4,6,8-10,12H2,1-2H3,(H,20,24)(H,22,25).
What are the key properties of 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide has a molecular weight of 374.44 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is sourced from PubChem (CID 91910807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).