N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide

C22H39N7O2 — CID 142406623

About N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide

N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide (PubChem CID 142406623) has the molecular formula C22H39N7O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide
• PubChem CID: 142406623
• Molecular Formula: C22H39N7O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.32
• IUPAC Name: N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide
• SMILES: CC(=O)NC1CC=C(N)C(n2c(C)nnc2C(C)NCCCCNC(=O)C(C)(C)C)C1
• InChI: InChI=1S/C22H39N7O2/c1-14(24-11-7-8-12-25-21(31)22(4,5)6)20-28-27-15(2)29(20)19-13-17(26-16(3)30)9-10-18(19)23/h10,14,17,19,24H,7-9,11-13,23H2,1-6H3,(H,25,31)(H,26,30)
• InChIKey: WWRUDZIDRVSNGM-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 126.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide (CID 142406623) is N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide is CC(=O)NC1CC=C(N)C(n2c(C)nnc2C(C)NCCCCNC(=O)C(C)(C)C)C1.

What is the InChIKey of N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide?

The InChIKey is WWRUDZIDRVSNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O2/c1-14(24-11-7-8-12-25-21(31)22(4,5)6)20-28-27-15(2)29(20)19-13-17(26-16(3)30)9-10-18(19)23/h10,14,17,19,24H,7-9,11-13,23H2,1-6H3,(H,25,31)(H,26,30).

What are the key properties of N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide?

N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide has a molecular weight of 433.60 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-(5-acetamido-2-aminocyclohex-2-en-1-yl)-5-methyl-1,2,4-triazol-3-yl]ethylamino]butyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 142406623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).