2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate

C19H22N4O4 — CID 20631287

IUPAC2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate
SMILESCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C19H22N4O4/c1-4-22(11-12-27-15(3)24)17-7-5-16(6-8-17)20-21-19-10-9-18(23(25)26)13-14(19)2/h5-10,13H,4,11-12H2,1-3H3/b21-20+
InChIKeyXEXZVDUIFGLDTL-QZQOTICOSA-N
MW370.41 g/mol
LogP4.71
Rot. Bonds8

About 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate

2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate (PubChem CID 20631287) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate
PubChem CID20631287
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate
SMILESCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C19H22N4O4/c1-4-22(11-12-27-15(3)24)17-7-5-16(6-8-17)20-21-19-10-9-18(23(25)26)13-14(19)2/h5-10,13H,4,11-12H2,1-3H3/b21-20+
InChIKeyXEXZVDUIFGLDTL-QZQOTICOSA-N
XLogP4.71
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_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 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate (CID 20631287) is 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate is CCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate?
The InChIKey is XEXZVDUIFGLDTL-QZQOTICOSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-4-22(11-12-27-15(3)24)17-7-5-16(6-8-17)20-21-19-10-9-18(23(25)26)13-14(19)2/h5-10,13H,4,11-12H2,1-3H3/b21-20+.
What are the key properties of 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate?
2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate has a molecular weight of 370.41 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate is sourced from PubChem (CID 20631287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).