2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate

C23H27N5O8 — CID 135772761

IUPAC2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
SMILESCCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(NC(C)=O)c1
InChIInChI=1S/C23H27N5O8/c1-4-23(32)36-12-10-27(9-11-35-16(3)30)17-5-7-19(21(13-17)24-15(2)29)25-26-20-8-6-18(28(33)34)14-22(20)31/h5-8,13-14,31H,4,9-12H2,1-3H3,(H,24,29)/b26-25+
InChIKeyKOECTBHTOUSXNO-OCEACIFDSA-N
MW501.50 g/mol
LogP4.00
Rot. Bonds12

About 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate

2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate (PubChem CID 135772761) has the molecular formula C23H27N5O8 and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate.

Molecular Properties

Compound Name2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
PubChem CID135772761
Molecular FormulaC23H27N5O8
Molecular Weight501.50 g/mol
Exact Mass501.19
IUPAC Name2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
SMILESCCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(NC(C)=O)c1
InChIInChI=1S/C23H27N5O8/c1-4-23(32)36-12-10-27(9-11-35-16(3)30)17-5-7-19(21(13-17)24-15(2)29)25-26-20-8-6-18(28(33)34)14-22(20)31/h5-8,13-14,31H,4,9-12H2,1-3H3,(H,24,29)/b26-25+
InChIKeyKOECTBHTOUSXNO-OCEACIFDSA-N
XLogP4.00
TPSA173.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523
2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
CID 89467896
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
CID 15476022
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate
CID 102503923
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
5-(diethylamino)-2-[(2-hydroxy-5-nitrophenyl)diazenyl]phenol
CID 135608350
2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
CID 164991005
5-(dihexylamino)-2-[(2-methoxy-4-nitrophenyl)diazenyl]phenol
CID 163433155

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate?
The IUPAC name of 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate (CID 135772761) is 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate.
What is the SMILES notation for 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate?
The canonical SMILES for 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate is CCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(NC(C)=O)c1.
What is the InChIKey of 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate?
The InChIKey is KOECTBHTOUSXNO-OCEACIFDSA-N. The full InChI is InChI=1S/C23H27N5O8/c1-4-23(32)36-12-10-27(9-11-35-16(3)30)17-5-7-19(21(13-17)24-15(2)29)25-26-20-8-6-18(28(33)34)14-22(20)31/h5-8,13-14,31H,4,9-12H2,1-3H3,(H,24,29)/b26-25+.
What are the key properties of 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate?
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate has a molecular weight of 501.50 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate is sourced from PubChem (CID 135772761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).