3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide

C31H35N3O3 — CID 149248556

About 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide

3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide (PubChem CID 149248556) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide
• PubChem CID: 149248556
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide
• SMILES: C=CC(=O)N1CC(NC2=CC(c3cc(CC)cc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)=CCC2=O)C1
• InChI: InChI=1S/C31H35N3O3/c1-6-21-13-23(15-24(14-21)31(37)33-25-9-10-27(19(3)4)20(5)12-25)22-8-11-29(35)28(16-22)32-26-17-34(18-26)30(36)7-2/h7-10,12-16,19,26,32H,2,6,11,17-18H2,1,3-5H3,(H,33,37)
• InChIKey: XNOZEMOXJUYEKS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide?

The IUPAC name of 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide (CID 149248556) is 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide.

What is the SMILES notation for 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide?

The canonical SMILES for 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide is C=CC(=O)N1CC(NC2=CC(c3cc(CC)cc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)=CCC2=O)C1.

What is the InChIKey of 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide?

The InChIKey is XNOZEMOXJUYEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-6-21-13-23(15-24(14-21)31(37)33-25-9-10-27(19(3)4)20(5)12-25)22-8-11-29(35)28(16-22)32-26-17-34(18-26)30(36)7-2/h7-10,12-16,19,26,32H,2,6,11,17-18H2,1,3-5H3,(H,33,37).

What are the key properties of 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide?

3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[4-oxo-5-[(1-prop-2-enoylazetidin-3-yl)amino]cyclohexa-1,5-dien-1-yl]benzamide is sourced from PubChem (CID 149248556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).