2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate

C47H57N5O5 — CID 161263916

IUPAC2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(C#N)cc2)cc1.CCCC(C)(CC)C(=O)OCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H30N4O2.C23H27NO3/c1-5-15-24(3,6-2)23(29)30-17-16-28(4)22-13-11-21(12-14-22)27-26-20-9-7-19(18-25)8-10-20;1-4-14-23(3,5-2)22(25)27-16-15-26-21-12-10-20(11-13-21)19-8-6-18(17-24)7-9-19/h7-14H,5-6,15-17H2,1-4H3;6-13H,4-5,14-16H2,1-3H3/b27-26+;
InChIKeyVCXMYTJSGWFPDU-JGUILPGDSA-N
MW772.00 g/mol
LogP11.53
Rot. Bonds19

About 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate

2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate (PubChem CID 161263916) has the molecular formula C47H57N5O5 and a molecular weight of 772.00 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
PubChem CID161263916
Molecular FormulaC47H57N5O5
Molecular Weight772.00 g/mol
Exact Mass771.44
IUPAC Name2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(C#N)cc2)cc1.CCCC(C)(CC)C(=O)OCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H30N4O2.C23H27NO3/c1-5-15-24(3,6-2)23(29)30-17-16-28(4)22-13-11-21(12-14-22)27-26-20-9-7-19(18-25)8-10-20;1-4-14-23(3,5-2)22(25)27-16-15-26-21-12-10-20(11-13-21)19-8-6-18(17-24)7-9-19/h7-14H,5-6,15-17H2,1-4H3;6-13H,4-5,14-16H2,1-3H3/b27-26+;
InChIKeyVCXMYTJSGWFPDU-JGUILPGDSA-N
XLogP11.53
TPSA137.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.00
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate
CID 59046430
1-O-[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] 5-O-[6-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]hexyl] 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 90710905
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58322524
2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
CID 161275025
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate
CID 58251110
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58814555
2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 22954505
2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
CID 164806359
2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
CID 143609444

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate?
The IUPAC name of 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate (CID 161263916) is 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate?
The canonical SMILES for 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate is CCCC(C)(CC)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(C#N)cc2)cc1.CCCC(C)(CC)C(=O)OCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate?
The InChIKey is VCXMYTJSGWFPDU-JGUILPGDSA-N. The full InChI is InChI=1S/C24H30N4O2.C23H27NO3/c1-5-15-24(3,6-2)23(29)30-17-16-28(4)22-13-11-21(12-14-22)27-26-20-9-7-19(18-25)8-10-20;1-4-14-23(3,5-2)22(25)27-16-15-26-21-12-10-20(11-13-21)19-8-6-18(17-24)7-9-19/h7-14H,5-6,15-17H2,1-4H3;6-13H,4-5,14-16H2,1-3H3/b27-26+;.
What are the key properties of 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate?
2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate has a molecular weight of 772.00 g/mol, XLogP of 11.53, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate is sourced from PubChem (CID 161263916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).