N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C30H30Cl2N4 — CID 121402719

About N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402719) has the molecular formula C30H30Cl2N4 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 121402719
• Molecular Formula: C30H30Cl2N4
• Molecular Weight: 517.50 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: Cc1cccc2c(NCCCN(C)C)nc(C3=CC(Cc4ccc(Cl)cc4)c4c(Cl)cccc43)nc12
• InChI: InChI=1S/C30H30Cl2N4/c1-19-7-4-9-24-28(19)34-30(35-29(24)33-15-6-16-36(2)3)25-18-21(17-20-11-13-22(31)14-12-20)27-23(25)8-5-10-26(27)32/h4-5,7-14,18,21H,6,15-17H2,1-3H3,(H,33,34,35)
• InChIKey: LVWJVGXQSFIJBA-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402719) is N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(C3=CC(Cc4ccc(Cl)cc4)c4c(Cl)cccc43)nc12.

What is the InChIKey of N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is LVWJVGXQSFIJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4/c1-19-7-4-9-24-28(19)34-30(35-29(24)33-15-6-16-36(2)3)25-18-21(17-20-11-13-22(31)14-12-20)27-23(25)8-5-10-26(27)32/h4-5,7-14,18,21H,6,15-17H2,1-3H3,(H,33,34,35).

What are the key properties of N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 517.50 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-chloro-3-[(4-chlorophenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).