[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate

C24H22ClN3O5 — CID 19298404

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
SMILESCc1cc(OCc2ccc(C(=O)O/N=C(\N)c3ccc(OCC(N)=O)cc3)cc2)ccc1Cl
InChIInChI=1S/C24H22ClN3O5/c1-15-12-20(10-11-21(15)25)31-13-16-2-4-18(5-3-16)24(30)33-28-23(27)17-6-8-19(9-7-17)32-14-22(26)29/h2-12H,13-14H2,1H3,(H2,26,29)(H2,27,28)
InChIKeyJBACJDFLWBNJRL-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.57
Rot. Bonds9

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate (PubChem CID 19298404) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
PubChem CID19298404
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
SMILESCc1cc(OCc2ccc(C(=O)O/N=C(\N)c3ccc(OCC(N)=O)cc3)cc2)ccc1Cl
InChIInChI=1S/C24H22ClN3O5/c1-15-12-20(10-11-21(15)25)31-13-16-2-4-18(5-3-16)24(30)33-28-23(27)17-6-8-19(9-7-17)32-14-22(26)29/h2-12H,13-14H2,1H3,(H2,26,29)(H2,27,28)
InChIKeyJBACJDFLWBNJRL-UHFFFAOYSA-N
XLogP3.57
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate with MolForge

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Related Compounds

[(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-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19298406
2-[4-[5-[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328648
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
CID 19298384
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate
CID 19298328
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 28958492
[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate
CID 2726450
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
CID 51425409
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate (CID 19298404) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate is Cc1cc(OCc2ccc(C(=O)O/N=C(\N)c3ccc(OCC(N)=O)cc3)cc2)ccc1Cl.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate?
The InChIKey is JBACJDFLWBNJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-15-12-20(10-11-21(15)25)31-13-16-2-4-18(5-3-16)24(30)33-28-23(27)17-6-8-19(9-7-17)32-14-22(26)29/h2-12H,13-14H2,1H3,(H2,26,29)(H2,27,28).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate has a molecular weight of 467.91 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 19298404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).