2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine

C34H39N5O2 — CID 157143157

About 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine

2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 157143157) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 157143157
• Molecular Formula: C34H39N5O2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine
• SMILES: Cc1ccc(C(=O)O)c(N)c1C.Cc1ccc2c(NCCCN(C)C)nc(-c3ccc4ccccc4c3)nc2c1C
• InChI: InChI=1S/C25H28N4.C9H11NO2/c1-17-10-13-22-23(18(17)2)27-24(28-25(22)26-14-7-15-29(3)4)21-12-11-19-8-5-6-9-20(19)16-21;1-5-3-4-7(9(11)12)8(10)6(5)2/h5-6,8-13,16H,7,14-15H2,1-4H3,(H,26,27,28);3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: AKKIAGQRRPDACK-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine (CID 157143157) is 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine is Cc1ccc(C(=O)O)c(N)c1C.Cc1ccc2c(NCCCN(C)C)nc(-c3ccc4ccccc4c3)nc2c1C.

What is the InChIKey of 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is AKKIAGQRRPDACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4.C9H11NO2/c1-17-10-13-22-23(18(17)2)27-24(28-25(22)26-14-7-15-29(3)4)21-12-11-19-8-5-6-9-20(19)16-21;1-5-3-4-7(9(11)12)8(10)6(5)2/h5-6,8-13,16H,7,14-15H2,1-4H3,(H,26,27,28);3-4H,10H2,1-2H3,(H,11,12).

What are the key properties of 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine?

2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 549.72 g/mol, XLogP of 7.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3,4-dimethylbenzoic acid;N-(7,8-dimethyl-2-naphthalen-2-ylquinazolin-4-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 157143157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).