2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate

C19H20N4O3 — CID 87412965

IUPAC2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc(N=O)cc2)cc1
InChIInChI=1S/C19H20N4O3/c1-3-19(24)26-14-13-23(4-2)18-11-9-16(10-12-18)21-20-15-5-7-17(22-25)8-6-15/h3,5-12H,1,4,13-14H2,2H3/b21-20+
InChIKeyQFBHPRHWMFKKEK-QZQOTICOSA-N
MW352.39 g/mol
LogP5.06
Rot. Bonds9

About 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate

2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate (PubChem CID 87412965) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
PubChem CID87412965
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc(N=O)cc2)cc1
InChIInChI=1S/C19H20N4O3/c1-3-19(24)26-14-13-23(4-2)18-11-9-16(10-12-18)21-20-15-5-7-17(22-25)8-6-15/h3,5-12H,1,4,13-14H2,2H3/b21-20+
InChIKeyQFBHPRHWMFKKEK-QZQOTICOSA-N
XLogP5.06
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.06
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
2-[4-[[4-[[2,3-difluoro-4-(3-oxopentoxy)phenyl]diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl prop-2-enoate
CID 161427329
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
2-[N-(2-hydroxyethyl)-4-[[4-(prop-2-enoylamino)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 130465056
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297
2-[4-(diethylamino)phenyl]ethyl prop-2-enoate
CID 68773183
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 19020022
3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid
CID 163479998
6-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]hexyl prop-2-enoate
CID 122396609
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate (CID 87412965) is 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate is C=CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc(N=O)cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate?
The InChIKey is QFBHPRHWMFKKEK-QZQOTICOSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-3-19(24)26-14-13-23(4-2)18-11-9-16(10-12-18)21-20-15-5-7-17(22-25)8-6-15/h3,5-12H,1,4,13-14H2,2H3/b21-20+.
What are the key properties of 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate?
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate is sourced from PubChem (CID 87412965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).