4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile

C24H27ClN4O — CID 21082114

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile (PubChem CID 21082114) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile
• PubChem CID: 21082114
• Molecular Formula: C24H27ClN4O
• Molecular Weight: 422.96 g/mol
• Exact Mass: 422.19
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile
• SMILES: CCCC(C)NCc1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
• InChI: InChI=1S/C24H27ClN4O/c1-4-5-16(2)27-14-19-15-28-22-8-6-17(12-26)10-20(22)24(19)29-13-18-7-9-23(30-3)21(25)11-18/h6-11,15-16,27H,4-5,13-14H2,1-3H3,(H,28,29)
• InChIKey: JXKNQSPIFDASHR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.96
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile (CID 21082114) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile is CCCC(C)NCc1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile?

The InChIKey is JXKNQSPIFDASHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-4-5-16(2)27-14-19-15-28-22-8-6-17(12-26)10-20(22)24(19)29-13-18-7-9-23(30-3)21(25)11-18/h6-11,15-16,27H,4-5,13-14H2,1-3H3,(H,28,29).

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile?

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile has a molecular weight of 422.96 g/mol, XLogP of 5.66, 9 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-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile is sourced from PubChem (CID 21082114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).