[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate

C29H29N3O4 — CID 19294051

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate (PubChem CID 19294051) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate
• PubChem CID: 19294051
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate
• SMILES: Cc1c(N)cccc1/C(N)=N/OC(=O)c1ccc(COc2ccc(C(C)(C)c3ccccc3)cc2)o1
• InChI: InChI=1S/C29H29N3O4/c1-19-24(10-7-11-25(19)30)27(31)32-36-28(33)26-17-16-23(35-26)18-34-22-14-12-21(13-15-22)29(2,3)20-8-5-4-6-9-20/h4-17H,18,30H2,1-3H3,(H2,31,32)
• InChIKey: YGLSVQBVURNYFM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 113.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate?

The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate (CID 19294051) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1ccc(COc2ccc(C(C)(C)c3ccccc3)cc2)o1.

What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate?

The InChIKey is YGLSVQBVURNYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-24(10-7-11-25(19)30)27(31)32-36-28(33)26-17-16-23(35-26)18-34-22-14-12-21(13-15-22)29(2,3)20-8-5-4-6-9-20/h4-17H,18,30H2,1-3H3,(H2,31,32).

What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate?

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 19294051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).