2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

About 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 123417565) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name	2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
PubChem CID	123417565
Molecular Formula	C29H37N5O3
Molecular Weight	503.65 g/mol
Exact Mass	503.29
IUPAC Name	2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
SMILES	CCNC(=O)CC1N=C(c2ccc(C)cc2)c2cc(OCCCCCOCC)ccc2-n2c(C)nnc21
InChI	InChI=1S/C29H37N5O3/c1-5-30-27(35)19-25-29-33-32-21(4)34(29)26-15-14-23(37-17-9-7-8-16-36-6-2)18-24(26)28(31-25)22-12-10-20(3)11-13-22/h10-15,18,25H,5-9,16-17,19H2,1-4H3,(H,30,35)
InChIKey	DRIUIRAJJHHRSA-UHFFFAOYSA-N
XLogP	4.89
TPSA	90.63 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The IUPAC name of 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 123417565) is 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

What is the SMILES notation for 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)CC1N=C(c2ccc(C)cc2)c2cc(OCCCCCOCC)ccc2-n2c(C)nnc21.

What is the InChIKey of 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The InChIKey is DRIUIRAJJHHRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-5-30-27(35)19-25-29-33-32-21(4)34(29)26-15-14-23(37-17-9-7-8-16-36-6-2)18-24(26)28(31-25)22-12-10-20(3)11-13-22/h10-15,18,25H,5-9,16-17,19H2,1-4H3,(H,30,35).

What are the key properties of 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 503.65 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(5-ethoxypentoxy)-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 123417565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).