4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C30H30N4O4 — CID 126019920

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126019920) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126019920
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C30H30N4O4/c1-20-5-12-25(13-6-20)32-29(35)19-38-27-16-9-23(17-28(27)37-4)18-31-33-30(36)24-10-14-26(15-11-24)34-21(2)7-8-22(34)3/h5-18H,19H2,1-4H3,(H,32,35)(H,33,36)/b31-18+
• InChIKey: UMMOLCFCIFNRBB-FDAWAROLSA-N
• XLogP: 5.19
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126019920) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is UMMOLCFCIFNRBB-FDAWAROLSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-20-5-12-25(13-6-20)32-29(35)19-38-27-16-9-23(17-28(27)37-4)18-31-33-30(36)24-10-14-26(15-11-24)34-21(2)7-8-22(34)3/h5-18H,19H2,1-4H3,(H,32,35)(H,33,36)/b31-18+.

What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 510.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126019920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).