N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

C20H30N8O4 — CID 170326162

About N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (PubChem CID 170326162) has the molecular formula C20H30N8O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
• PubChem CID: 170326162
• Molecular Formula: C20H30N8O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.24
• IUPAC Name: N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
• SMILES: CN(C)CCC/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
• InChI: InChI=1S/C20H30N8O4/c1-25(2)9-5-7-22-18(21)6-8-23-19(29)16-10-14(12-26(16)3)24-20(30)17-11-15(28(31)32)13-27(17)4/h10-13H,5-9H2,1-4H3,(H2,21,22)(H,23,29)(H,24,30)
• InChIKey: ABGHBRMOUNZENX-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 152.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?

The IUPAC name of N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (CID 170326162) is N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.

What is the SMILES notation for N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?

The canonical SMILES for N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is CN(C)CCC/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.

What is the InChIKey of N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?

The InChIKey is ABGHBRMOUNZENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O4/c1-25(2)9-5-7-22-18(21)6-8-23-19(29)16-10-14(12-26(16)3)24-20(30)17-11-15(28(31)32)13-27(17)4/h10-13H,5-9H2,1-4H3,(H2,21,22)(H,23,29)(H,24,30).

What are the key properties of N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?

N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 0.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is sourced from PubChem (CID 170326162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).