2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C27H32N4O — CID 50862180

About 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50862180) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 50862180
• Molecular Formula: C27H32N4O
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.26
• IUPAC Name: 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: CCCN1c2ccc(/C=N\NC(=O)c3ccccc3-n3cccc3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H32N4O/c1-5-14-31-25-13-12-21(17-23(25)20(2)18-27(31,3)4)19-28-29-26(32)22-10-6-7-11-24(22)30-15-8-9-16-30/h6-13,15-17,19-20H,5,14,18H2,1-4H3,(H,29,32)/b28-19-
• InChIKey: XSGFSDIATFCHAA-USHMODERSA-N
• XLogP: 5.74
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.74
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 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 50862180) is 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is CCCN1c2ccc(/C=N\NC(=O)c3ccccc3-n3cccc3)cc2C(C)CC1(C)C.

What is the InChIKey of 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is XSGFSDIATFCHAA-USHMODERSA-N. The full InChI is InChI=1S/C27H32N4O/c1-5-14-31-25-13-12-21(17-23(25)20(2)18-27(31,3)4)19-28-29-26(32)22-10-6-7-11-24(22)30-15-8-9-16-30/h6-13,15-17,19-20H,5,14,18H2,1-4H3,(H,29,32)/b28-19-.

What are the key properties of 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 428.58 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrol-1-yl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50862180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).