3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene

C48H53N5 — CID 145303388

About 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene

3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene (PubChem CID 145303388) has the molecular formula C48H53N5 and a molecular weight of 699.99 g/mol. Its IUPAC name is 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene.

Molecular Properties

• Compound Name: 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene
• PubChem CID: 145303388
• Molecular Formula: C48H53N5
• Molecular Weight: 699.99 g/mol
• Exact Mass: 699.43
• IUPAC Name: 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene
• SMILES: CC.CC.Cc1ccccc1.[H]/N=C(/N=C(\N)c1cc2c(cc1-c1ccc(CN(c3ccccc3)c3ccccc3N)cc1)=CCCC=2)c1ccccc1
• InChI: InChI=1S/C37H33N5.C7H8.2C2H6/c38-34-17-9-10-18-35(34)42(31-15-5-2-6-16-31)25-26-19-21-27(22-20-26)32-23-29-13-7-8-14-30(29)24-33(32)37(40)41-36(39)28-11-3-1-4-12-28;1-7-5-3-2-4-6-7;2*1-2/h1-6,9-24H,7-8,25,38H2,(H3,39,40,41);2-6H,1H3;2*1-2H3
• InChIKey: IWJXVVOEFXWVNE-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 91.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.99
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene?

The IUPAC name of 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene (CID 145303388) is 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene.

What is the SMILES notation for 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene?

The canonical SMILES for 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene is CC.CC.Cc1ccccc1.[H]/N=C(/N=C(\N)c1cc2c(cc1-c1ccc(CN(c3ccccc3)c3ccccc3N)cc1)=CCCC=2)c1ccccc1.

What is the InChIKey of 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene?

The InChIKey is IWJXVVOEFXWVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5.C7H8.2C2H6/c38-34-17-9-10-18-35(34)42(31-15-5-2-6-16-31)25-26-19-21-27(22-20-26)32-23-29-13-7-8-14-30(29)24-33(32)37(40)41-36(39)28-11-3-1-4-12-28;1-7-5-3-2-4-6-7;2*1-2/h1-6,9-24H,7-8,25,38H2,(H3,39,40,41);2-6H,1H3;2*1-2H3.

What are the key properties of 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene?

3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene has a molecular weight of 699.99 g/mol, XLogP of 10.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene is sourced from PubChem (CID 145303388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).