4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide

C₁₆H₂₁N₃O — CID 62979614

About 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide

4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide (PubChem CID 62979614) has the molecular formula C₁₆H₂₁N₃O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide
• PubChem CID: 62979614
• Molecular Formula: C₁₆H₂₁N₃O
• Molecular Weight: 271.36 g/mol
• Exact Mass: 271.17
• IUPAC Name: 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide
• SMILES: CN(CCNC(=O)c1ccc(C#CCN)cc1)C1CC1
• InChI: InChI=1S/C16H21N3O/c1-19(15-8-9-15)12-11-18-16(20)14-6-4-13(5-7-14)3-2-10-17/h4-7,15H,8-12,17H2,1H3,(H,18,20)
• InChIKey: TUKQXMMPBKDYOZ-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.36
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide?

The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide (CID 62979614) is 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide.

What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide?

The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide is CN(CCNC(=O)c1ccc(C#CCN)cc1)C1CC1.

What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide?

The InChIKey is TUKQXMMPBKDYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-19(15-8-9-15)12-11-18-16(20)14-6-4-13(5-7-14)3-2-10-17/h4-7,15H,8-12,17H2,1H3,(H,18,20).

What are the key properties of 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide?

4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide has a molecular weight of 271.36 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide is sourced from PubChem (CID 62979614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 62979614 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.