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

C22H26N8O — CID 59386405

IUPACN-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CCC)CCC)cc2NC(C)=O)n(CC=C)c1[N+]#[C-]
InChIInChI=1S/C22H26N8O/c1-7-12-29(13-8-2)17-10-11-18(19(15-17)25-16(4)31)27-28-22-26-20(23-5)21(24-6)30(22)14-9-3/h9-11,15H,3,7-8,12-14H2,1-2,4H3,(H,25,31)/b28-27+
InChIKeyXQVAMMWNIBCBDL-BYYHNAKLSA-N
MW418.51 g/mol
LogP6.17
Rot. Bonds10

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

N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide (PubChem CID 59386405) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide
PubChem CID59386405
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC NameN-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CCC)CCC)cc2NC(C)=O)n(CC=C)c1[N+]#[C-]
InChIInChI=1S/C22H26N8O/c1-7-12-29(13-8-2)17-10-11-18(19(15-17)25-16(4)31)27-28-22-26-20(23-5)21(24-6)30(22)14-9-3/h9-11,15H,3,7-8,12-14H2,1-2,4H3,(H,25,31)/b28-27+
InChIKeyXQVAMMWNIBCBDL-BYYHNAKLSA-N
XLogP6.17
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 56.17
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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Related Compounds

N-(2-(2-(1-Butyl-4,5-dicyano-1H-imidazol-2-yl)diazenyl)-5-(dibutylamino)phenyl)acetamide
CID 86283
N-[1-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide
CID 666864
N-[1-methyl-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]acetamide
CID 1252244
2-(2-ethylimidazol-1-yl)-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 73945462
4-(4-acetylpiperazin-1-yl)-2-(1H-imidazol-1-yl)aniline
CID 90467300
N-(2-(2-(4,5-Dicyano-1-methyl-1H-imidazol-2-yl)diazenyl)-5-(diethylamino)phenyl)acetamide
CID 93714
N-(3-imidazol-1-ylphenyl)-4-(methylamino)butanamide
CID 54924533
N-{4-fluoro-3-[({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]phenyl}acetamide
CID 118795112
Acetamide, N-(2-(2-(4,5-dicyano-1H-imidazol-2-yl)diazenyl)-5-(diethylamino)phenyl)-
CID 93715
N-(2-(2-(4,5-Dicyano-1-methyl-1H-imidazol-2-yl)diazenyl)-5-(ethyl(phenylmethyl)amino)phenyl)acetamide
CID 103092
3-[[difluoromethoxy-(fluoromethyl)-oxo-lambda6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline
CID 20650717
[N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20650733

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide?
The IUPAC name of N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide (CID 59386405) is N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide is [C-]#[N+]c1nc(/N=N/c2ccc(N(CCC)CCC)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-(dipropylamino)phenyl]acetamide?
The InChIKey is XQVAMMWNIBCBDL-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H26N8O/c1-7-12-29(13-8-2)17-10-11-18(19(15-17)25-16(4)31)27-28-22-26-20(23-5)21(24-6)30(22)14-9-3/h9-11,15H,3,7-8,12-14H2,1-2,4H3,(H,25,31)/b28-27+.
What are the key properties of N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide?
N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide has a molecular weight of 418.51 g/mol, XLogP of 6.17, 10 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-(dipropylamino)phenyl]acetamide is sourced from PubChem (CID 59386405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).