[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate

C22H20ClN3O3 — CID 19294106

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClN3O3/c1-14-19(3-2-4-20(14)24)21(25)26-29-22(27)16-7-5-15(6-8-16)13-28-18-11-9-17(23)10-12-18/h2-12H,13,24H2,1H3,(H2,25,26)
InChIKeyWUJJBGASDHNUII-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.29
Rot. Bonds6

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate (PubChem CID 19294106) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
PubChem CID19294106
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClN3O3/c1-14-19(3-2-4-20(14)24)21(25)26-29-22(27)16-7-5-15(6-8-16)13-28-18-11-9-17(23)10-12-18/h2-12H,13,24H2,1H3,(H2,25,26)
InChIKeyWUJJBGASDHNUII-UHFFFAOYSA-N
XLogP4.29
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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] 4-phenylbenzoate
CID 19294123
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxylate
CID 19294051
[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate
CID 2726450
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxy)benzoate
CID 19294060
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19292124
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate
CID 61321139
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
CID 19293958
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate (CID 19294106) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1ccc(COc2ccc(Cl)cc2)cc1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate?
The InChIKey is WUJJBGASDHNUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14-19(3-2-4-20(14)24)21(25)26-29-22(27)16-7-5-15(6-8-16)13-28-18-11-9-17(23)10-12-18/h2-12H,13,24H2,1H3,(H2,25,26).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate has a molecular weight of 409.87 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate is sourced from PubChem (CID 19294106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).