[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate

C28H36ClN5O9 — CID 102503923

IUPAC[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate
SMILESCCOCC(CN(CC(COCC)OC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1)OC(C)=O
InChIInChI=1S/C28H36ClN5O9/c1-6-40-16-23(42-19(4)36)14-33(15-24(17-41-7-2)43-20(5)37)21-8-11-27(28(13-21)30-18(3)35)32-31-26-10-9-22(34(38)39)12-25(26)29/h8-13,23-24H,6-7,14-17H2,1-5H3,(H,30,35)/b32-31+
InChIKeyWZORXLHRSVBLBW-QNEJGDQOSA-N
MW622.08 g/mol
LogP5.36
Rot. Bonds17

About [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate

[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate (PubChem CID 102503923) has the molecular formula C28H36ClN5O9 and a molecular weight of 622.08 g/mol. Its IUPAC name is [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate
PubChem CID102503923
Molecular FormulaC28H36ClN5O9
Molecular Weight622.08 g/mol
Exact Mass621.22
IUPAC Name[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate
SMILESCCOCC(CN(CC(COCC)OC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1)OC(C)=O
InChIInChI=1S/C28H36ClN5O9/c1-6-40-16-23(42-19(4)36)14-33(15-24(17-41-7-2)43-20(5)37)21-8-11-27(28(13-21)30-18(3)35)32-31-26-10-9-22(34(38)39)12-25(26)29/h8-13,23-24H,6-7,14-17H2,1-5H3,(H,30,35)/b32-31+
InChIKeyWZORXLHRSVBLBW-QNEJGDQOSA-N
XLogP5.36
TPSA171.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
CID 89467896
methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 164979565
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
CID 135772761
N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
CID 15476022
dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate
CID 71558290
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
N-[5-(4-chloro-N-ethylanilino)-2-[[4-cyano-1-(2,6-dichloro-4-nitrophenyl)-3-methylpyrazol-5-yl]diazenyl]phenyl]acetamide
CID 23385977
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155

Frequently Asked Questions

What is the IUPAC name of [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate?
The IUPAC name of [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate (CID 102503923) is [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate.
What is the SMILES notation for [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate?
The canonical SMILES for [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate is CCOCC(CN(CC(COCC)OC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1)OC(C)=O.
What is the InChIKey of [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate?
The InChIKey is WZORXLHRSVBLBW-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H36ClN5O9/c1-6-40-16-23(42-19(4)36)14-33(15-24(17-41-7-2)43-20(5)37)21-8-11-27(28(13-21)30-18(3)35)32-31-26-10-9-22(34(38)39)12-25(26)29/h8-13,23-24H,6-7,14-17H2,1-5H3,(H,30,35)/b32-31+.
What are the key properties of [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate?
[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate has a molecular weight of 622.08 g/mol, XLogP of 5.36, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate is sourced from PubChem (CID 102503923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).