N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine

C26H44Cl2N6O5 — CID 177062119

About N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine

N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine (PubChem CID 177062119) has the molecular formula C26H44Cl2N6O5 and a molecular weight of 591.58 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine
• PubChem CID: 177062119
• Molecular Formula: C26H44Cl2N6O5
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.28
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine
• SMILES: CC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC=O.CCOCCN(C)CCOCCOCCN
• InChI: InChI=1S/C15H18Cl2N4O2.C11H26N2O3/c1-10-8-21(11-4-5-12(16)13(17)7-11)20-15(10)19-14(23)3-2-6-18-9-22;1-3-14-8-5-13(2)6-9-16-11-10-15-7-4-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,22)(H,19,20,23);3-12H2,1-2H3
• InChIKey: KGOAZQNEEXLASE-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine (CID 177062119) is N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine is CC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC=O.CCOCCN(C)CCOCCOCCN.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine?

The InChIKey is KGOAZQNEEXLASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O2.C11H26N2O3/c1-10-8-21(11-4-5-12(16)13(17)7-11)20-15(10)19-14(23)3-2-6-18-9-22;1-3-14-8-5-13(2)6-9-16-11-10-15-7-4-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,22)(H,19,20,23);3-12H2,1-2H3.

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine?

N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine has a molecular weight of 591.58 g/mol, XLogP of 2.35, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 177062119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).