N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide

C18H18N8O — CID 59270629

IUPACN-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(C)C)cc2NC(C)=O)n(CC=C)c1[N+]#[C-]
InChIInChI=1S/C18H18N8O/c1-7-10-26-17(20-4)16(19-3)22-18(26)24-23-14-9-8-13(25(5)6)11-15(14)21-12(2)27/h7-9,11H,1,10H2,2,5-6H3,(H,21,27)/b24-23+
InChIKeyJXIULXZOAPKPGP-WCWDXBQESA-N
MW362.40 g/mol
LogP4.61
Rot. Bonds6

About N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide

N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide (PubChem CID 59270629) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide
PubChem CID59270629
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC NameN-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(C)C)cc2NC(C)=O)n(CC=C)c1[N+]#[C-]
InChIInChI=1S/C18H18N8O/c1-7-10-26-17(20-4)16(19-3)22-18(26)24-23-14-9-8-13(25(5)6)11-15(14)21-12(2)27/h7-9,11H,1,10H2,2,5-6H3,(H,21,27)/b24-23+
InChIKeyJXIULXZOAPKPGP-WCWDXBQESA-N
XLogP4.61
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide (CID 59270629) is N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide is [C-]#[N+]c1nc(/N=N/c2ccc(N(C)C)cc2NC(C)=O)n(CC=C)c1[N+]#[C-].
What is the InChIKey of N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide?
The InChIKey is JXIULXZOAPKPGP-WCWDXBQESA-N. The full InChI is InChI=1S/C18H18N8O/c1-7-10-26-17(20-4)16(19-3)22-18(26)24-23-14-9-8-13(25(5)6)11-15(14)21-12(2)27/h7-9,11H,1,10H2,2,5-6H3,(H,21,27)/b24-23+.
What are the key properties of N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide?
N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide has a molecular weight of 362.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 59270629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).