2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile

C22H28N6 — CID 175629483

IUPAC2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile
SMILESCCCN(CCC)c1ccc(N(N)c2ccc(N(C)C)cc2C#N)c(C#N)c1
InChIInChI=1S/C22H28N6/c1-5-11-27(12-6-2)20-8-10-22(18(14-20)16-24)28(25)21-9-7-19(26(3)4)13-17(21)15-23/h7-10,13-14H,5-6,11-12,25H2,1-4H3
InChIKeyVIWZSMGBTACELI-UHFFFAOYSA-N
MW376.51 g/mol
LogP4.13
Rot. Bonds8

About 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile

2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile (PubChem CID 175629483) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile.

Molecular Properties

Compound Name2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile
PubChem CID175629483
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile
SMILESCCCN(CCC)c1ccc(N(N)c2ccc(N(C)C)cc2C#N)c(C#N)c1
InChIInChI=1S/C22H28N6/c1-5-11-27(12-6-2)20-8-10-22(18(14-20)16-24)28(25)21-9-7-19(26(3)4)13-17(21)15-23/h7-10,13-14H,5-6,11-12,25H2,1-4H3
InChIKeyVIWZSMGBTACELI-UHFFFAOYSA-N
XLogP4.13
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile?
The IUPAC name of 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile (CID 175629483) is 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile.
What is the SMILES notation for 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile?
The canonical SMILES for 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile is CCCN(CCC)c1ccc(N(N)c2ccc(N(C)C)cc2C#N)c(C#N)c1.
What is the InChIKey of 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile?
The InChIKey is VIWZSMGBTACELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-5-11-27(12-6-2)20-8-10-22(18(14-20)16-24)28(25)21-9-7-19(26(3)4)13-17(21)15-23/h7-10,13-14H,5-6,11-12,25H2,1-4H3.
What are the key properties of 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile?
2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile has a molecular weight of 376.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-amino-2-cyano-4-(dipropylamino)anilino]-5-(dimethylamino)benzonitrile is sourced from PubChem (CID 175629483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).