1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

C23H26N10O — CID 76562317

About 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (PubChem CID 76562317) has the molecular formula C23H26N10O and a molecular weight of 458.53 g/mol. Its IUPAC name is 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
• PubChem CID: 76562317
• Molecular Formula: C23H26N10O
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.23
• IUPAC Name: 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
• SMILES: CC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NN=C(N)N)c3ccccc23)cc1
• InChI: InChI=1S/C23H26N10O/c1-13(30-32-21(24)25)15-7-9-16(10-8-15)28-23(34)29-20-12-11-17(14(2)31-33-22(26)27)18-5-3-4-6-19(18)20/h3-12H,1-2H3,(H4,24,25,32)(H4,26,27,33)(H2,28,29,34)
• InChIKey: WOQSMHYKRWCNNY-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 194.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?

The IUPAC name of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (CID 76562317) is 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.

What is the SMILES notation for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?

The canonical SMILES for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is CC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NN=C(N)N)c3ccccc23)cc1.

What is the InChIKey of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?

The InChIKey is WOQSMHYKRWCNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O/c1-13(30-32-21(24)25)15-7-9-16(10-8-15)28-23(34)29-20-12-11-17(14(2)31-33-22(26)27)18-5-3-4-6-19(18)20/h3-12H,1-2H3,(H4,24,25,32)(H4,26,27,33)(H2,28,29,34).

What are the key properties of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?

1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea has a molecular weight of 458.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 76562317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).