4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C28H41N7O5 — CID 162431380

IUPAC4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCOCC1=CN(CCOCCOCCOCCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)NN1C
InChIInChI=1S/C28H41N7O5/c1-33(2)26-11-9-25(10-12-26)31-30-24-7-5-23(6-8-24)28(36)29-13-15-38-17-19-40-20-18-39-16-14-35-21-27(22-37-4)34(3)32-35/h5-12,21,32H,13-20,22H2,1-4H3,(H,29,36)/b31-30+
InChIKeyATCOQZYPKDTYLD-NVQSTNCTSA-N
MW555.68 g/mol
LogP3.10
Rot. Bonds18

About 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 162431380) has the molecular formula C28H41N7O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID162431380
Molecular FormulaC28H41N7O5
Molecular Weight555.68 g/mol
Exact Mass555.32
IUPAC Name4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCOCC1=CN(CCOCCOCCOCCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)NN1C
InChIInChI=1S/C28H41N7O5/c1-33(2)26-11-9-25(10-12-26)31-30-24-7-5-23(6-8-24)28(36)29-13-15-38-17-19-40-20-18-39-16-14-35-21-27(22-37-4)34(3)32-35/h5-12,21,32H,13-20,22H2,1-4H3,(H,29,36)/b31-30+
InChIKeyATCOQZYPKDTYLD-NVQSTNCTSA-N
XLogP3.10
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-(propan-2-ylideneamino)benzamide
CID 118012728
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
[(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
CID 59533127
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetic acid
CID 39846636
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(3-triethoxysilylpropyl)benzamide
CID 91272770
[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid
CID 123633728
4-(dimethylamino)-N-[2-[(2-methoxyacetyl)amino]ethyl]benzamide
CID 108542960
N-[2-(2-methoxyethoxy)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55685287
1-N-[2-(2-methoxyethoxy)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide;molecular hydrogen
CID 166130832
N-(2-benzamidoethyl)-4-(dimethylamino)benzamide
CID 38175898
6-[4-(dimethylamino)anilino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153070
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 162431380) is 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide is COCC1=CN(CCOCCOCCOCCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)NN1C.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is ATCOQZYPKDTYLD-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H41N7O5/c1-33(2)26-11-9-25(10-12-26)31-30-24-7-5-23(6-8-24)28(36)29-13-15-38-17-19-40-20-18-39-16-14-35-21-27(22-37-4)34(3)32-35/h5-12,21,32H,13-20,22H2,1-4H3,(H,29,36)/b31-30+.
What are the key properties of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 555.68 g/mol, XLogP of 3.10, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[2-[2-[2-[4-(methoxymethyl)-3-methyl-2H-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 162431380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).