2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate

C23H28ClN5O7 — CID 89467896

IUPAC2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
SMILESCCOCNc1cc(N(CCOC(C)=O)CCOC(C)=O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H28ClN5O7/c1-4-34-15-25-23-14-18(28(9-11-35-16(2)30)10-12-36-17(3)31)5-8-22(23)27-26-21-7-6-19(29(32)33)13-20(21)24/h5-8,13-14,25H,4,9-12,15H2,1-3H3/b27-26+
InChIKeyDKJCDLPLELDPMV-CYYJNZCTSA-N
MW521.96 g/mol
LogP5.00
Rot. Bonds14

About 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate (PubChem CID 89467896) has the molecular formula C23H28ClN5O7 and a molecular weight of 521.96 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
PubChem CID89467896
Molecular FormulaC23H28ClN5O7
Molecular Weight521.96 g/mol
Exact Mass521.17
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
SMILESCCOCNc1cc(N(CCOC(C)=O)CCOC(C)=O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H28ClN5O7/c1-4-34-15-25-23-14-18(28(9-11-35-16(2)30)10-12-36-17(3)31)5-8-22(23)27-26-21-7-6-19(29(32)33)13-20(21)24/h5-8,13-14,25H,4,9-12,15H2,1-3H3/b27-26+
InChIKeyDKJCDLPLELDPMV-CYYJNZCTSA-N
XLogP5.00
TPSA144.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
CID 135772761
[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate
CID 102503923
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635
2-[[4-[(2-chloro-4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]-(2-cyanoethyl)amino]ethyl acetate
CID 88987054
6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
CID 89258111
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
CID 58535875
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
CID 15476022

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate (CID 89467896) is 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate is CCOCNc1cc(N(CCOC(C)=O)CCOC(C)=O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate?
The InChIKey is DKJCDLPLELDPMV-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H28ClN5O7/c1-4-34-15-25-23-14-18(28(9-11-35-16(2)30)10-12-36-17(3)31)5-8-22(23)27-26-21-7-6-19(29(32)33)13-20(21)24/h5-8,13-14,25H,4,9-12,15H2,1-3H3/b27-26+.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate has a molecular weight of 521.96 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate is sourced from PubChem (CID 89467896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).