[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate

C22H20ClN3O6 — CID 19298384

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
SMILESCc1cc(Cl)ccc1OCc1ccc(C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)o1
InChIInChI=1S/C22H20ClN3O6/c1-13-10-15(23)4-8-18(13)30-11-17-7-9-19(31-17)22(28)32-26-21(25)14-2-5-16(6-3-14)29-12-20(24)27/h2-10H,11-12H2,1H3,(H2,24,27)(H2,25,26)
InChIKeyNDPGPIONVQKYIJ-UHFFFAOYSA-N
MW457.87 g/mol
LogP3.16
Rot. Bonds9

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate (PubChem CID 19298384) has the molecular formula C22H20ClN3O6 and a molecular weight of 457.87 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
PubChem CID19298384
Molecular FormulaC22H20ClN3O6
Molecular Weight457.87 g/mol
Exact Mass457.10
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
SMILESCc1cc(Cl)ccc1OCc1ccc(C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)o1
InChIInChI=1S/C22H20ClN3O6/c1-13-10-15(23)4-8-18(13)30-11-17-7-9-19(31-17)22(28)32-26-21(25)14-2-5-16(6-3-14)29-12-20(24)27/h2-10H,11-12H2,1H3,(H2,24,27)(H2,25,26)
InChIKeyNDPGPIONVQKYIJ-UHFFFAOYSA-N
XLogP3.16
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.16
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-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate with MolForge

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Related Compounds

[(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] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate
CID 19298328
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
CID 19296000
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxylate
CID 19296303
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylate
CID 19296020
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate
CID 19296107
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532
1-[5-[(4-chloro-2-methylphenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 55076714
methyl 5-[[4-(4-chlorobenzoyl)phenoxy]methyl]furan-2-carboxylate
CID 7919225
[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 28958492

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate (CID 19298384) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate is Cc1cc(Cl)ccc1OCc1ccc(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-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate?
The InChIKey is NDPGPIONVQKYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6/c1-13-10-15(23)4-8-18(13)30-11-17-7-9-19(31-17)22(28)32-26-21(25)14-2-5-16(6-3-14)29-12-20(24)27/h2-10H,11-12H2,1H3,(H2,24,27)(H2,25,26).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate has a molecular weight of 457.87 g/mol, XLogP of 3.16, 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-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 19298384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).