2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate

C31H39N7O4 — CID 134516826

IUPAC2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
SMILESCN(CCOC(=O)C(C)(C(C)(C)C)C(C)(C)N)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C31H39N7O4/c1-29(2,3)31(6,30(4,5)32)28(39)42-21-20-37(7)26-16-12-24(13-17-26)35-33-22-8-10-23(11-9-22)34-36-25-14-18-27(19-15-25)38(40)41/h8-19H,20-21,32H2,1-7H3/b35-33+,36-34+
InChIKeyJJAXEGCYLZCLJU-LBYUQGKWSA-N
MW573.70 g/mol
LogP8.19
Rot. Bonds11

About 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate

2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate (PubChem CID 134516826) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
PubChem CID134516826
Molecular FormulaC31H39N7O4
Molecular Weight573.70 g/mol
Exact Mass573.31
IUPAC Name2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
SMILESCN(CCOC(=O)C(C)(C(C)(C)C)C(C)(C)N)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C31H39N7O4/c1-29(2,3)31(6,30(4,5)32)28(39)42-21-20-37(7)26-16-12-24(13-17-26)35-33-22-8-10-23(11-9-22)34-36-25-14-18-27(19-15-25)38(40)41/h8-19H,20-21,32H2,1-7H3/b35-33+,36-34+
InChIKeyJJAXEGCYLZCLJU-LBYUQGKWSA-N
XLogP8.19
TPSA148.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 58.19
H-Bond Donors ≤ 51
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58814555
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58322524
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate
CID 58251110
2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 22954505
6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate
CID 177459258
2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate
CID 47079543
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate
CID 135225068

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate?
The IUPAC name of 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate (CID 134516826) is 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate?
The canonical SMILES for 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate is CN(CCOC(=O)C(C)(C(C)(C)C)C(C)(C)N)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate?
The InChIKey is JJAXEGCYLZCLJU-LBYUQGKWSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-29(2,3)31(6,30(4,5)32)28(39)42-21-20-37(7)26-16-12-24(13-17-26)35-33-22-8-10-23(11-9-22)34-36-25-14-18-27(19-15-25)38(40)41/h8-19H,20-21,32H2,1-7H3/b35-33+,36-34+.
What are the key properties of 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate?
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate has a molecular weight of 573.70 g/mol, XLogP of 8.19, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate is sourced from PubChem (CID 134516826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).