[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate

C22H23N3O4 — CID 19293926

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate
SMILESCc1ccc(C)c(OCc2ccc(C(=O)O/N=C(\N)c3cccc(N)c3C)o2)c1
InChIInChI=1S/C22H23N3O4/c1-13-7-8-14(2)20(11-13)27-12-16-9-10-19(28-16)22(26)29-25-21(24)17-5-4-6-18(23)15(17)3/h4-11H,12,23H2,1-3H3,(H2,24,25)
InChIKeyPJAUOJHHBHQEAO-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.84
Rot. Bonds6

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate (PubChem CID 19293926) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate
PubChem CID19293926
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate
SMILESCc1ccc(C)c(OCc2ccc(C(=O)O/N=C(\N)c3cccc(N)c3C)o2)c1
InChIInChI=1S/C22H23N3O4/c1-13-7-8-14(2)20(11-13)27-12-16-9-10-19(28-16)22(26)29-25-21(24)17-5-4-6-18(23)15(17)3/h4-11H,12,23H2,1-3H3,(H2,24,25)
InChIKeyPJAUOJHHBHQEAO-UHFFFAOYSA-N
XLogP3.84
TPSA113.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate
CID 19294051
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylate
CID 19296020
N-(2,6-dichlorophenyl)-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452643
N-butyl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452808
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate
CID 19296107
N-cyclopentyl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452624
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
CID 19291920
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
azepan-1-yl-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 35524316
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
N-butan-2-yl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452717

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate (CID 19293926) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate is Cc1ccc(C)c(OCc2ccc(C(=O)O/N=C(\N)c3cccc(N)c3C)o2)c1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate?
The InChIKey is PJAUOJHHBHQEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-7-8-14(2)20(11-13)27-12-16-9-10-19(28-16)22(26)29-25-21(24)17-5-4-6-18(23)15(17)3/h4-11H,12,23H2,1-3H3,(H2,24,25).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.84, 6 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-[(2,5-dimethylphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 19293926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).