4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride

C15H23ClN8O3 — CID 142656969

About 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride

4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 142656969) has the molecular formula C15H23ClN8O3 and a molecular weight of 398.86 g/mol. Its IUPAC name is 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
• PubChem CID: 142656969
• Molecular Formula: C15H23ClN8O3
• Molecular Weight: 398.86 g/mol
• Exact Mass: 398.16
• IUPAC Name: 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
• SMILES: Cl.Cn1cc(NC(=O)c2cc(N)cn2C)cc1C(=O)NCC/N=C(\N)NO
• InChI: InChI=1S/C15H22N8O3.ClH/c1-22-7-9(16)5-11(22)14(25)20-10-6-12(23(2)8-10)13(24)18-3-4-19-15(17)21-26;/h5-8,26H,3-4,16H2,1-2H3,(H,18,24)(H,20,25)(H3,17,19,21);1H
• InChIKey: RSJFPCWFKRJCHI-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 164.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.86
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The IUPAC name of 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 142656969) is 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.Cn1cc(NC(=O)c2cc(N)cn2C)cc1C(=O)NCC/N=C(\N)NO.

What is the InChIKey of 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride?

The InChIKey is RSJFPCWFKRJCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N8O3.ClH/c1-22-7-9(16)5-11(22)14(25)20-10-6-12(23(2)8-10)13(24)18-3-4-19-15(17)21-26;/h5-8,26H,3-4,16H2,1-2H3,(H,18,24)(H,20,25)(H3,17,19,21);1H.

What are the key properties of 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride?

4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 398.86 g/mol, XLogP of -0.36, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 142656969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).