N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C35H44Cl2N6 — CID 58809781

About N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 58809781) has the molecular formula C35H44Cl2N6 and a molecular weight of 619.69 g/mol. Its IUPAC name is N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 58809781
• Molecular Formula: C35H44Cl2N6
• Molecular Weight: 619.69 g/mol
• Exact Mass: 618.30
• IUPAC Name: N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: CC(C)CC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN1Cc1nc(NCCCN(C)C)c2ccccc2n1
• InChI: InChI=1S/C35H44Cl2N6/c1-25(2)22-30-23-43(34(26-10-14-28(36)15-11-26)27-12-16-29(37)17-13-27)21-20-42(30)24-33-39-32-9-6-5-8-31(32)35(40-33)38-18-7-19-41(3)4/h5-6,8-17,25,30,34H,7,18-24H2,1-4H3,(H,38,39,40)
• InChIKey: XUQPJASCWZCISF-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 47.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 58809781) is N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CC(C)CC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN1Cc1nc(NCCCN(C)C)c2ccccc2n1.

What is the InChIKey of N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is XUQPJASCWZCISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Cl2N6/c1-25(2)22-30-23-43(34(26-10-14-28(36)15-11-26)27-12-16-29(37)17-13-27)21-20-42(30)24-33-39-32-9-6-5-8-31(32)35(40-33)38-18-7-19-41(3)4/h5-6,8-17,25,30,34H,7,18-24H2,1-4H3,(H,38,39,40).

What are the key properties of N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 619.69 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 58809781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).