1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile

C28H30N6 — CID 4059729

IUPAC1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile
SMILESCN(C)c1ccc(CN2CCN(Cc3ccc(N(C)C)cc3)c3cc(C#N)c(C#N)cc32)cc1
InChIInChI=1S/C28H30N6/c1-31(2)25-9-5-21(6-10-25)19-33-13-14-34(20-22-7-11-26(12-8-22)32(3)4)28-16-24(18-30)23(17-29)15-27(28)33/h5-12,15-16H,13-14,19-20H2,1-4H3
InChIKeyDEBJGOFEDHOZEC-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.59
Rot. Bonds6

About 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile

1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile (PubChem CID 4059729) has the molecular formula C28H30N6 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile.

Molecular Properties

Compound Name1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile
PubChem CID4059729
Molecular FormulaC28H30N6
Molecular Weight450.59 g/mol
Exact Mass450.25
IUPAC Name1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile
SMILESCN(C)c1ccc(CN2CCN(Cc3ccc(N(C)C)cc3)c3cc(C#N)c(C#N)cc32)cc1
InChIInChI=1S/C28H30N6/c1-31(2)25-9-5-21(6-10-25)19-33-13-14-34(20-22-7-11-26(12-8-22)32(3)4)28-16-24(18-30)23(17-29)15-27(28)33/h5-12,15-16H,13-14,19-20H2,1-4H3
InChIKeyDEBJGOFEDHOZEC-UHFFFAOYSA-N
XLogP4.59
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile?
The IUPAC name of 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile (CID 4059729) is 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile.
What is the SMILES notation for 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile?
The canonical SMILES for 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile is CN(C)c1ccc(CN2CCN(Cc3ccc(N(C)C)cc3)c3cc(C#N)c(C#N)cc32)cc1.
What is the InChIKey of 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile?
The InChIKey is DEBJGOFEDHOZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6/c1-31(2)25-9-5-21(6-10-25)19-33-13-14-34(20-22-7-11-26(12-8-22)32(3)4)28-16-24(18-30)23(17-29)15-27(28)33/h5-12,15-16H,13-14,19-20H2,1-4H3.
What are the key properties of 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile?
1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile has a molecular weight of 450.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[4-(dimethylamino)phenyl]methyl]-2,3-dihydroquinoxaline-6,7-dicarbonitrile is sourced from PubChem (CID 4059729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).