acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene

C26H35ClN6O3 — CID 142911730

About acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene

acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene (PubChem CID 142911730) has the molecular formula C26H35ClN6O3 and a molecular weight of 515.06 g/mol. Its IUPAC name is acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene.

Molecular Properties

• Compound Name: acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene
• PubChem CID: 142911730
• Molecular Formula: C26H35ClN6O3
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.25
• IUPAC Name: acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene
• SMILES: C#C.C=C(C)Cl.Cc1cc(C(=O)NC(C)c2nc(C)c(C)[nH]2)ccc1C(=O)N1CCNC(=O)C1CN
• InChI: InChI=1S/C21H28N6O3.C3H5Cl.C2H2/c1-11-9-15(19(28)26-14(4)18-24-12(2)13(3)25-18)5-6-16(11)21(30)27-8-7-23-20(29)17(27)10-22;1-3(2)4;1-2/h5-6,9,14,17H,7-8,10,22H2,1-4H3,(H,23,29)(H,24,25)(H,26,28);1H2,2H3;1-2H
• InChIKey: ZDXZWEVRFVNOPS-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 133.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene?

The IUPAC name of acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene (CID 142911730) is acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene.

What is the SMILES notation for acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene?

The canonical SMILES for acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene is C#C.C=C(C)Cl.Cc1cc(C(=O)NC(C)c2nc(C)c(C)[nH]2)ccc1C(=O)N1CCNC(=O)C1CN.

What is the InChIKey of acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene?

The InChIKey is ZDXZWEVRFVNOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3.C3H5Cl.C2H2/c1-11-9-15(19(28)26-14(4)18-24-12(2)13(3)25-18)5-6-16(11)21(30)27-8-7-23-20(29)17(27)10-22;1-3(2)4;1-2/h5-6,9,14,17H,7-8,10,22H2,1-4H3,(H,23,29)(H,24,25)(H,26,28);1H2,2H3;1-2H.

What are the key properties of acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene?

acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene has a molecular weight of 515.06 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[2-(aminomethyl)-3-oxopiperazine-1-carbonyl]-N-[1-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]-3-methylbenzamide;2-chloroprop-1-ene is sourced from PubChem (CID 142911730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).