2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride

C18H23Cl2N5O3 — CID 120670408

About 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride

2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride (PubChem CID 120670408) has the molecular formula C18H23Cl2N5O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride
• PubChem CID: 120670408
• Molecular Formula: C18H23Cl2N5O3
• Molecular Weight: 428.32 g/mol
• Exact Mass: 427.12
• IUPAC Name: 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride
• SMILES: Cc1ccc(C(N)C(=O)N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)cc1.Cl.Cl
• InChI: InChI=1S/C18H21N5O3.2ClH/c1-12-2-4-13(5-3-12)17(19)18(24)22-9-8-14(11-22)21-16-7-6-15(10-20-16)23(25)26;;/h2-7,10,14,17H,8-9,11,19H2,1H3,(H,20,21);2*1H
• InChIKey: ICSNSHJTGUGXAB-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.32
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride?

The IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride (CID 120670408) is 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride.

What is the SMILES notation for 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride?

The canonical SMILES for 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride is Cc1ccc(C(N)C(=O)N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)cc1.Cl.Cl.

What is the InChIKey of 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride?

The InChIKey is ICSNSHJTGUGXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.2ClH/c1-12-2-4-13(5-3-12)17(19)18(24)22-9-8-14(11-22)21-16-7-6-15(10-20-16)23(25)26;;/h2-7,10,14,17H,8-9,11,19H2,1H3,(H,20,21);2*1H.

What are the key properties of 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride?

2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride has a molecular weight of 428.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120670408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).