4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile

C25H29ClN4O — CID 22601654

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile (PubChem CID 22601654) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
• PubChem CID: 22601654
• Molecular Formula: C25H29ClN4O
• Molecular Weight: 436.99 g/mol
• Exact Mass: 436.20
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
• SMILES: COc1ccc(CNc2c(CNCCC(C)(C)C)cnc3ccc(C#N)cc23)cc1Cl
• InChI: InChI=1S/C25H29ClN4O/c1-25(2,3)9-10-28-15-19-16-29-22-7-5-17(13-27)11-20(22)24(19)30-14-18-6-8-23(31-4)21(26)12-18/h5-8,11-12,16,28H,9-10,14-15H2,1-4H3,(H,29,30)
• InChIKey: XIEAOYQNDNNXCZ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.99
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile (CID 22601654) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile is COc1ccc(CNc2c(CNCCC(C)(C)C)cnc3ccc(C#N)cc23)cc1Cl.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile?

The InChIKey is XIEAOYQNDNNXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-25(2,3)9-10-28-15-19-16-29-22-7-5-17(13-27)11-20(22)24(19)30-14-18-6-8-23(31-4)21(26)12-18/h5-8,11-12,16,28H,9-10,14-15H2,1-4H3,(H,29,30).

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile?

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile has a molecular weight of 436.99 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile is sourced from PubChem (CID 22601654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).