N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide

C22H33N5O — CID 42440922

About N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide

N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide (PubChem CID 42440922) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide
• PubChem CID: 42440922
• Molecular Formula: C22H33N5O
• Molecular Weight: 383.54 g/mol
• Exact Mass: 383.27
• IUPAC Name: N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide
• SMILES: CCC(CC)CN1CCc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2CC1
• InChI: InChI=1S/C22H33N5O/c1-5-18(6-2)15-26-12-11-20-24-25-21(27(20)14-13-26)17(4)23-22(28)19-10-8-7-9-16(19)3/h7-10,17-18H,5-6,11-15H2,1-4H3,(H,23,28)/t17-/m1/s1
• InChIKey: CQXWDCZZNNUBKQ-QGZVFWFLSA-N
• XLogP: 3.37
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.54
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide?

The IUPAC name of N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide (CID 42440922) is N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide.

What is the SMILES notation for N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide?

The canonical SMILES for N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide is CCC(CC)CN1CCc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2CC1.

What is the InChIKey of N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide?

The InChIKey is CQXWDCZZNNUBKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33N5O/c1-5-18(6-2)15-26-12-11-20-24-25-21(27(20)14-13-26)17(4)23-22(28)19-10-8-7-9-16(19)3/h7-10,17-18H,5-6,11-15H2,1-4H3,(H,23,28)/t17-/m1/s1.

What are the key properties of N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide?

N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide has a molecular weight of 383.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 42440922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).