N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide

C27H29ClN4O — CID 50868872

About N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 50868872) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
• PubChem CID: 50868872
• Molecular Formula: C27H29ClN4O
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.20
• IUPAC Name: N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
• SMILES: CCCN1c2cc(Cl)c(/C=N\NC(=O)c3ccccc3-n3cccc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C27H29ClN4O/c1-5-12-32-25-16-23(28)20(15-22(25)19(2)17-27(32,3)4)18-29-30-26(33)21-10-6-7-11-24(21)31-13-8-9-14-31/h6-11,13-18H,5,12H2,1-4H3,(H,30,33)/b29-18-
• InChIKey: ZUSCWVDKGHIONF-MIXAMLLLSA-N
• XLogP: 6.31
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?

The IUPAC name of N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide (CID 50868872) is N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide.

What is the SMILES notation for N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?

The canonical SMILES for N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is CCCN1c2cc(Cl)c(/C=N\NC(=O)c3ccccc3-n3cccc3)cc2C(C)=CC1(C)C.

What is the InChIKey of N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?

The InChIKey is ZUSCWVDKGHIONF-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-5-12-32-25-16-23(28)20(15-22(25)19(2)17-27(32,3)4)18-29-30-26(33)21-10-6-7-11-24(21)31-13-8-9-14-31/h6-11,13-18H,5,12H2,1-4H3,(H,30,33)/b29-18-.

What are the key properties of N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?

N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 461.01 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 50868872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).