[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate

C23H23N3O6 — CID 19298328

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate
SMILESCc1cccc(C)c1OCc1ccc(C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)o1
InChIInChI=1S/C23H23N3O6/c1-14-4-3-5-15(2)21(14)30-12-18-10-11-19(31-18)23(28)32-26-22(25)16-6-8-17(9-7-16)29-13-20(24)27/h3-11H,12-13H2,1-2H3,(H2,24,27)(H2,25,26)
InChIKeyNBUMADIEUAOYHR-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.82
Rot. Bonds9

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate (PubChem CID 19298328) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate
PubChem CID19298328
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate
SMILESCc1cccc(C)c1OCc1ccc(C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)o1
InChIInChI=1S/C23H23N3O6/c1-14-4-3-5-15(2)21(14)30-12-18-10-11-19(31-18)23(28)32-26-22(25)16-6-8-17(9-7-16)29-13-20(24)27/h3-11H,12-13H2,1-2H3,(H2,24,27)(H2,25,26)
InChIKeyNBUMADIEUAOYHR-UHFFFAOYSA-N
XLogP2.82
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate with MolForge

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Related Compounds

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
CID 19298384
2-[4-[5-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328575
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
CID 19291920
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate
CID 19298385
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate
CID 19294051
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate
CID 19293926
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-ethylbutanoate
CID 19298228
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19298406
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
CID 51569990
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-[(2,4-difluorophenoxy)methyl]benzoate
CID 19298411

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate (CID 19298328) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate is Cc1cccc(C)c1OCc1ccc(C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)o1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate?
The InChIKey is NBUMADIEUAOYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-14-4-3-5-15(2)21(14)30-12-18-10-11-19(31-18)23(28)32-26-22(25)16-6-8-17(9-7-16)29-13-20(24)27/h3-11H,12-13H2,1-2H3,(H2,24,27)(H2,25,26).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 19298328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).