1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one

C20H24N4O2 — CID 54075662

IUPAC1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one
SMILESCCC(=O)c1c(C)cc(/N=N/c2ccc(N)c(N)c2C(=O)CC)cc1C
InChIInChI=1S/C20H24N4O2/c1-5-16(25)18-11(3)9-13(10-12(18)4)23-24-15-8-7-14(21)20(22)19(15)17(26)6-2/h7-10H,5-6,21-22H2,1-4H3/b24-23+
InChIKeyMJMCZBQYPHDYMJ-WCWDXBQESA-N
MW352.44 g/mol
LogP5.07
Rot. Bonds6

About 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one

1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one (PubChem CID 54075662) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one
PubChem CID54075662
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one
SMILESCCC(=O)c1c(C)cc(/N=N/c2ccc(N)c(N)c2C(=O)CC)cc1C
InChIInChI=1S/C20H24N4O2/c1-5-16(25)18-11(3)9-13(10-12(18)4)23-24-15-8-7-14(21)20(22)19(15)17(26)6-2/h7-10H,5-6,21-22H2,1-4H3/b24-23+
InChIKeyMJMCZBQYPHDYMJ-WCWDXBQESA-N
XLogP5.07
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one?
The IUPAC name of 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one (CID 54075662) is 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one?
The canonical SMILES for 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one is CCC(=O)c1c(C)cc(/N=N/c2ccc(N)c(N)c2C(=O)CC)cc1C.
What is the InChIKey of 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one?
The InChIKey is MJMCZBQYPHDYMJ-WCWDXBQESA-N. The full InChI is InChI=1S/C20H24N4O2/c1-5-16(25)18-11(3)9-13(10-12(18)4)23-24-15-8-7-14(21)20(22)19(15)17(26)6-2/h7-10H,5-6,21-22H2,1-4H3/b24-23+.
What are the key properties of 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one?
1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one has a molecular weight of 352.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-diamino-2-propanoylphenyl)diazenyl]-2,6-dimethylphenyl]propan-1-one is sourced from PubChem (CID 54075662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).