[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C24H30N2O3 — CID 8698831

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8698831) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
• PubChem CID: 8698831
• Molecular Formula: C24H30N2O3
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.23
• IUPAC Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
• SMILES: Cc1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1cc(C)n(C2CC2)c1C
• InChI: InChI=1S/C24H30N2O3/c1-15(2)21-8-6-7-16(3)24(21)25-22(27)14-29-23(28)12-9-19-13-17(4)26(18(19)5)20-10-11-20/h6-9,12-13,15,20H,10-11,14H2,1-5H3,(H,25,27)/b12-9+
• InChIKey: PQASZAFSVILZJG-FMIVXFBMSA-N
• XLogP: 5.07
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8698831) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1cc(C)n(C2CC2)c1C.

What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The InChIKey is PQASZAFSVILZJG-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15(2)21-8-6-7-16(3)24(21)25-22(27)14-29-23(28)12-9-19-13-17(4)26(18(19)5)20-10-11-20/h6-9,12-13,15,20H,10-11,14H2,1-5H3,(H,25,27)/b12-9+.

What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 394.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8698831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).