N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide

C25H31ClN4O4 — CID 143565982

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide (PubChem CID 143565982) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide
• PubChem CID: 143565982
• Molecular Formula: C25H31ClN4O4
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.20
• IUPAC Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide
• SMILES: CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N(C)C)cc2Cl)c(C)c(OC(C)(C)C)c1
• InChI: InChI=1S/C25H31ClN4O4/c1-15-20(33-19-9-8-16(12-18(19)26)24(32)30(6)7)13-17(14-21(15)34-25(2,3)4)23(31)29-22(27)10-11-28-5/h8-14,28H,1-7H3,(H2,27,29,31)/b11-10-
• InChIKey: HVAUSWHGGNQOLS-KHPPLWFESA-N
• XLogP: 4.55
• TPSA: 106.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	4.55
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]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide?

The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide (CID 143565982) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide.

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

The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N(C)C)cc2Cl)c(C)c(OC(C)(C)C)c1.

What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide?

The InChIKey is HVAUSWHGGNQOLS-KHPPLWFESA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-15-20(33-19-9-8-16(12-18(19)26)24(32)30(6)7)13-17(14-21(15)34-25(2,3)4)23(31)29-22(27)10-11-28-5/h8-14,28H,1-7H3,(H2,27,29,31)/b11-10-.

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

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide has a molecular weight of 487.00 g/mol, XLogP of 4.55, 7 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]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide is sourced from PubChem (CID 143565982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).