2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate

C29H31N5O2 — CID 58322524

IUPAC2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
SMILESC#Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)CCOC(=O)C(C)(C)CC)cc3)cc2)cc1
InChIInChI=1S/C29H31N5O2/c1-6-22-8-10-23(11-9-22)30-31-24-12-14-25(15-13-24)32-33-26-16-18-27(19-17-26)34(5)20-21-36-28(35)29(3,4)7-2/h1,8-19H,7,20-21H2,2-5H3/b31-30+,33-32+
InChIKeyMZUZBJWEUSPRLP-CJQWSLHQSA-N
MW481.60 g/mol
LogP7.91
Rot. Bonds10

About 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate

2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate (PubChem CID 58322524) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
PubChem CID58322524
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
SMILESC#Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)CCOC(=O)C(C)(C)CC)cc3)cc2)cc1
InChIInChI=1S/C29H31N5O2/c1-6-22-8-10-23(11-9-22)30-31-24-12-14-25(15-13-24)32-33-26-16-18-27(19-17-26)34(5)20-21-36-28(35)29(3,4)7-2/h1,8-19H,7,20-21H2,2-5H3/b31-30+,33-32+
InChIKeyMZUZBJWEUSPRLP-CJQWSLHQSA-N
XLogP7.91
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 57.91
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(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
2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 22954505
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-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826
1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 158943234
2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
CID 164806359
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate
CID 142226495
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
CID 101460836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate (CID 58322524) is 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate is C#Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)CCOC(=O)C(C)(C)CC)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?
The InChIKey is MZUZBJWEUSPRLP-CJQWSLHQSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-6-22-8-10-23(11-9-22)30-31-24-12-14-25(15-13-24)32-33-26-16-18-27(19-17-26)34(5)20-21-36-28(35)29(3,4)7-2/h1,8-19H,7,20-21H2,2-5H3/b31-30+,33-32+.
What are the key properties of 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate?
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate has a molecular weight of 481.60 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58322524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).