2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide

C37H49N7O3 — CID 161275025

IUPAC2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
SMILESCCC(C)(C)C(=O)N(C)C.CCC(C)(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)cc3)cc2C)cc1
InChIInChI=1S/C29H32N6O2.C8H17NO/c1-6-29(3,4)28(36)37-18-17-35(5)26-14-11-24(12-15-26)32-34-27-16-13-25(19-21(27)2)33-31-23-9-7-22(20-30)8-10-23;1-6-8(2,3)7(10)9(4)5/h7-16,19H,6,17-18H2,1-5H3;6H2,1-5H3/b33-31+,34-32+;
InChIKeyVEIAPVXUWCLVNP-KQOFJJDPSA-N
MW639.85 g/mol
LogP9.62
Rot. Bonds12

About 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide

2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide (PubChem CID 161275025) has the molecular formula C37H49N7O3 and a molecular weight of 639.85 g/mol. Its IUPAC name is 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide.

Molecular Properties

Compound Name2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
PubChem CID161275025
Molecular FormulaC37H49N7O3
Molecular Weight639.85 g/mol
Exact Mass639.39
IUPAC Name2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
SMILESCCC(C)(C)C(=O)N(C)C.CCC(C)(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)cc3)cc2C)cc1
InChIInChI=1S/C29H32N6O2.C8H17NO/c1-6-29(3,4)28(36)37-18-17-35(5)26-14-11-24(12-15-26)32-34-27-16-13-25(19-21(27)2)33-31-23-9-7-22(20-30)8-10-23;1-6-8(2,3)7(10)9(4)5/h7-16,19H,6,17-18H2,1-5H3;6H2,1-5H3/b33-31+,34-32+;
InChIKeyVEIAPVXUWCLVNP-KQOFJJDPSA-N
XLogP9.62
TPSA123.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.85
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 22954505
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58322524
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58814555
(2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide
CID 89374958
2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
CID 161263916
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate
CID 58251110
4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate
CID 91185357
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826
9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
CID 156628746

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide?
The IUPAC name of 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide (CID 161275025) is 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide.
What is the SMILES notation for 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide?
The canonical SMILES for 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide is CCC(C)(C)C(=O)N(C)C.CCC(C)(C)C(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)cc3)cc2C)cc1.
What is the InChIKey of 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide?
The InChIKey is VEIAPVXUWCLVNP-KQOFJJDPSA-N. The full InChI is InChI=1S/C29H32N6O2.C8H17NO/c1-6-29(3,4)28(36)37-18-17-35(5)26-14-11-24(12-15-26)32-34-27-16-13-25(19-21(27)2)33-31-23-9-7-22(20-30)8-10-23;1-6-8(2,3)7(10)9(4)5/h7-16,19H,6,17-18H2,1-5H3;6H2,1-5H3/b33-31+,34-32+;.
What are the key properties of 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide?
2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide has a molecular weight of 639.85 g/mol, XLogP of 9.62, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide is sourced from PubChem (CID 161275025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).