2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

C20H36N6O2 — CID 126466066

IUPAC2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C1CCOCC1)CC2
InChIInChI=1S/C20H36N6O2/c1-15(2)13-17(21-19(27)14-24(3)4)20-23-22-18-5-8-25(9-10-26(18)20)16-6-11-28-12-7-16/h15-17H,5-14H2,1-4H3,(H,21,27)
InChIKeyGXLWCTAJSAFBBE-UHFFFAOYSA-N
MW392.55 g/mol
LogP1.08
Rot. Bonds7

About 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (PubChem CID 126466066) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
PubChem CID126466066
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C1CCOCC1)CC2
InChIInChI=1S/C20H36N6O2/c1-15(2)13-17(21-19(27)14-24(3)4)20-23-22-18-5-8-25(9-10-26(18)20)16-6-11-28-12-7-16/h15-17H,5-14H2,1-4H3,(H,21,27)
InChIKeyGXLWCTAJSAFBBE-UHFFFAOYSA-N
XLogP1.08
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (CID 126466066) is 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is CC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C1CCOCC1)CC2.
What is the InChIKey of 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The InChIKey is GXLWCTAJSAFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-15(2)13-17(21-19(27)14-24(3)4)20-23-22-18-5-8-25(9-10-26(18)20)16-6-11-28-12-7-16/h15-17H,5-14H2,1-4H3,(H,21,27).
What are the key properties of 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide has a molecular weight of 392.55 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-methyl-1-[7-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is sourced from PubChem (CID 126466066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).