(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide

C31H34N6O4 — CID 21254725

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 21254725) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide
• PubChem CID: 21254725
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(C)n4C)c2C)cn1
• InChI: InChI=1S/C31H34N6O4/c1-19-10-13-25(20(2)24(19)18-41-27-9-7-8-26-31(27)34-21(3)36(26)5)37(6)30(40)17-33-29(39)15-12-23-11-14-28(32-16-23)35-22(4)38/h7-16H,17-18H2,1-6H3,(H,33,39)(H,32,35,38)/b15-12+
• InChIKey: VUQBDFVHBFLZHS-NTCAYCPXSA-N
• XLogP: 4.22
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide (CID 21254725) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(C)n4C)c2C)cn1.

What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide?

The InChIKey is VUQBDFVHBFLZHS-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-19-10-13-25(20(2)24(19)18-41-27-9-7-8-26-31(27)34-21(3)36(26)5)37(6)30(40)17-33-29(39)15-12-23-11-14-28(32-16-23)35-22(4)38/h7-16H,17-18H2,1-6H3,(H,33,39)(H,32,35,38)/b15-12+.

What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide?

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 554.65 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(1,2-dimethylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 21254725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).