2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

C30H37ClN6O7 — CID 90355677

About 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 90355677) has the molecular formula C30H37ClN6O7 and a molecular weight of 629.11 g/mol. Its IUPAC name is 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
• PubChem CID: 90355677
• Molecular Formula: C30H37ClN6O7
• Molecular Weight: 629.11 g/mol
• Exact Mass: 628.24
• IUPAC Name: 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
• SMILES: CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCNC(=O)O)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C30H37ClN6O7/c1-3-32-27(38)19-25-29-36-35-20(2)37(29)26-9-8-23(18-24(26)28(34-25)21-4-6-22(31)7-5-21)44-17-16-43-15-14-42-13-12-41-11-10-33-30(39)40/h4-9,18,25,33H,3,10-17,19H2,1-2H3,(H,32,38)(H,39,40)
• InChIKey: JSWKHLLRABVRCZ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 158.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.11
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The IUPAC name of 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (CID 90355677) is 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The canonical SMILES for 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCNC(=O)O)ccc2-n2c(C)nnc21.

What is the InChIKey of 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The InChIKey is JSWKHLLRABVRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O7/c1-3-32-27(38)19-25-29-36-35-20(2)37(29)26-9-8-23(18-24(26)28(34-25)21-4-6-22(31)7-5-21)44-17-16-43-15-14-42-13-12-41-11-10-33-30(39)40/h4-9,18,25,33H,3,10-17,19H2,1-2H3,(H,32,38)(H,39,40).

What are the key properties of 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 629.11 g/mol, XLogP of 3.34, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 90355677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).