[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate

C16H14BrN3O4 — CID 19298217

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O4/c17-12-5-1-11(2-6-12)16(22)24-20-15(19)10-3-7-13(8-4-10)23-9-14(18)21/h1-8H,9H2,(H2,18,21)(H2,19,20)
InChIKeyURJNUTUDDDSSLT-UHFFFAOYSA-N
MW392.21 g/mol
LogP1.79
Rot. Bonds6

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate (PubChem CID 19298217) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
PubChem CID19298217
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O4/c17-12-5-1-11(2-6-12)16(22)24-20-15(19)10-3-7-13(8-4-10)23-9-14(18)21/h1-8H,9H2,(H2,18,21)(H2,19,20)
InChIKeyURJNUTUDDDSSLT-UHFFFAOYSA-N
XLogP1.79
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
2-[4-(4-bromophenyl)phenoxy]acetamide
CID 7949184
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
CID 51569990
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
[(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] 2-ethylbutanoate
CID 19298228
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 19298416
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate
CID 19298456
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate (CID 19298217) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate is NC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate?
The InChIKey is URJNUTUDDDSSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4/c17-12-5-1-11(2-6-12)16(22)24-20-15(19)10-3-7-13(8-4-10)23-9-14(18)21/h1-8H,9H2,(H2,18,21)(H2,19,20).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate has a molecular weight of 392.21 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate is sourced from PubChem (CID 19298217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).