N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine

C23H24N6O2 — CID 53265649

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C23H24N6O2/c1-2-3-4-7-12-29-18-9-6-5-8-17(18)21-22(29)25-23(28-26-21)27-24-14-16-10-11-19-20(13-16)31-15-30-19/h5-6,8-11,13-14H,2-4,7,12,15H2,1H3,(H,25,27,28)/b24-14+
InChIKeyYLTWHAGMOWKHPS-ZVHZXABRSA-N
MW416.49 g/mol
LogP4.73
Rot. Bonds8

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265649) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265649
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C23H24N6O2/c1-2-3-4-7-12-29-18-9-6-5-8-17(18)21-22(29)25-23(28-26-21)27-24-14-16-10-11-19-20(13-16)31-15-30-19/h5-6,8-11,13-14H,2-4,7,12,15H2,1H3,(H,25,27,28)/b24-14+
InChIKeyYLTWHAGMOWKHPS-ZVHZXABRSA-N
XLogP4.73
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265403
N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265202
5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265353
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265463
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163857
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265763
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265562

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265649) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc4c(c3)OCO4)nc21.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is YLTWHAGMOWKHPS-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-2-3-4-7-12-29-18-9-6-5-8-17(18)21-22(29)25-23(28-26-21)27-24-14-16-10-11-19-20(13-16)31-15-30-19/h5-6,8-11,13-14H,2-4,7,12,15H2,1H3,(H,25,27,28)/b24-14+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 416.49 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).