4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide

C19H19Cl2N5O4 — CID 163841237

IUPAC4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
SMILESCC(=O)OCCN(CCC#N)c1ccc(/N=N/c2c(Cl)cc([NH+]([O-])O)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12,26,28H,2,8-10H2,1H3/b24-23+
InChIKeyOMEMWNOGCPFSHV-WCWDXBQESA-N
MW452.30 g/mol
LogP4.10
Rot. Bonds9

About 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide

4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide (PubChem CID 163841237) has the molecular formula C19H19Cl2N5O4 and a molecular weight of 452.30 g/mol. Its IUPAC name is 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
PubChem CID163841237
Molecular FormulaC19H19Cl2N5O4
Molecular Weight452.30 g/mol
Exact Mass451.08
IUPAC Name4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
SMILESCC(=O)OCCN(CCC#N)c1ccc(/N=N/c2c(Cl)cc([NH+]([O-])O)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12,26,28H,2,8-10H2,1H3/b24-23+
InChIKeyOMEMWNOGCPFSHV-WCWDXBQESA-N
XLogP4.10
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide (CID 163841237) is 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide is CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2c(Cl)cc([NH+]([O-])O)cc2Cl)cc1.
What is the InChIKey of 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide?
The InChIKey is OMEMWNOGCPFSHV-WCWDXBQESA-N. The full InChI is InChI=1S/C19H19Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12,26,28H,2,8-10H2,1H3/b24-23+.
What are the key properties of 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide?
4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide has a molecular weight of 452.30 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163841237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).