N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide

C28H35FN4O4 — CID 143566083

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide (PubChem CID 143566083) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide
• PubChem CID: 143566083
• Molecular Formula: C28H35FN4O4
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide
• SMILES: CCc1c(Oc2ccc(C(=O)N3CCCC3)c(F)c2)cc(C(=O)/N=C(N)/C=C\NC)cc1OC(C)(C)C
• InChI: InChI=1S/C28H35FN4O4/c1-6-20-23(36-19-9-10-21(22(29)17-19)27(35)33-13-7-8-14-33)15-18(16-24(20)37-28(2,3)4)26(34)32-25(30)11-12-31-5/h9-12,15-17,31H,6-8,13-14H2,1-5H3,(H2,30,32,34)/b12-11-
• InChIKey: YQNRNSACHPEJQH-QXMHVHEDSA-N
• XLogP: 4.82
• TPSA: 106.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide?

The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide (CID 143566083) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide.

What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide?

The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide is CCc1c(Oc2ccc(C(=O)N3CCCC3)c(F)c2)cc(C(=O)/N=C(N)/C=C\NC)cc1OC(C)(C)C.

What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide?

The InChIKey is YQNRNSACHPEJQH-QXMHVHEDSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-6-20-23(36-19-9-10-21(22(29)17-19)27(35)33-13-7-8-14-33)15-18(16-24(20)37-28(2,3)4)26(34)32-25(30)11-12-31-5/h9-12,15-17,31H,6-8,13-14H2,1-5H3,(H2,30,32,34)/b12-11-.

What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide?

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide has a molecular weight of 510.61 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide is sourced from PubChem (CID 143566083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).