5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

C23H27N7 — CID 19163857

IUPAC5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCn1c2ccc(C)cc2c2nnc(N/N=C/c3ccc(N(C)C)cc3)nc21
InChIInChI=1S/C23H27N7/c1-5-6-13-30-20-12-7-16(2)14-19(20)21-22(30)25-23(28-26-21)27-24-15-17-8-10-18(11-9-17)29(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,25,27,28)/b24-15+
InChIKeySPLYKNNQQPZPTI-BUVRLJJBSA-N
MW401.52 g/mol
LogP4.60
Rot. Bonds7

About 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 19163857) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID19163857
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCn1c2ccc(C)cc2c2nnc(N/N=C/c3ccc(N(C)C)cc3)nc21
InChIInChI=1S/C23H27N7/c1-5-6-13-30-20-12-7-16(2)14-19(20)21-22(30)25-23(28-26-21)27-24-15-17-8-10-18(11-9-17)29(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,25,27,28)/b24-15+
InChIKeySPLYKNNQQPZPTI-BUVRLJJBSA-N
XLogP4.60
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 19163857) is 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCn1c2ccc(C)cc2c2nnc(N/N=C/c3ccc(N(C)C)cc3)nc21.
What is the InChIKey of 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is SPLYKNNQQPZPTI-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H27N7/c1-5-6-13-30-20-12-7-16(2)14-19(20)21-22(30)25-23(28-26-21)27-24-15-17-8-10-18(11-9-17)29(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,25,27,28)/b24-15+.
What are the key properties of 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 401.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 19163857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).