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

C19H23N5O4 — CID 11069071

IUPACmethyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
SMILESCCN(CCNCC(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H23N5O4/c1-3-23(13-12-20-14-19(25)28-2)17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)24(26)27/h4-11,20H,3,12-14H2,1-2H3/b22-21+
InChIKeyJUDYCJRSHBTGNT-QURGRASLSA-N
MW385.42 g/mol
LogP3.60
Rot. Bonds10

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

methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate (PubChem CID 11069071) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
PubChem CID11069071
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Namemethyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
SMILESCCN(CCNCC(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H23N5O4/c1-3-23(13-12-20-14-19(25)28-2)17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)24(26)27/h4-11,20H,3,12-14H2,1-2H3/b22-21+
InChIKeyJUDYCJRSHBTGNT-QURGRASLSA-N
XLogP3.60
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2,2,2-trifluoroethyl)aniline
CID 71367494
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate
CID 59064813
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate?
The IUPAC name of methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate (CID 11069071) is methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate.
What is the SMILES notation for methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate?
The canonical SMILES for methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate is CCN(CCNCC(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate?
The InChIKey is JUDYCJRSHBTGNT-QURGRASLSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-3-23(13-12-20-14-19(25)28-2)17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)24(26)27/h4-11,20H,3,12-14H2,1-2H3/b22-21+.
What are the key properties of methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate?
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate has a molecular weight of 385.42 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate is sourced from PubChem (CID 11069071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).