N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine

C26H32N6O2 — CID 53265272

IUPACN-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCCCOc1ccc(/C=N/Nc2nnc3c4ccccc4n(CCC)c3n2)cc1OC
InChIInChI=1S/C26H32N6O2/c1-4-6-7-10-16-34-22-14-13-19(17-23(22)33-3)18-27-30-26-28-25-24(29-31-26)20-11-8-9-12-21(20)32(25)15-5-2/h8-9,11-14,17-18H,4-7,10,15-16H2,1-3H3,(H,28,30,31)/b27-18+
InChIKeyTWVZCSYGDDCPAG-OVVQPSECSA-N
MW460.58 g/mol
LogP5.80
Rot. Bonds12

About N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265272) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265272
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC NameN-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCCCOc1ccc(/C=N/Nc2nnc3c4ccccc4n(CCC)c3n2)cc1OC
InChIInChI=1S/C26H32N6O2/c1-4-6-7-10-16-34-22-14-13-19(17-23(22)33-3)18-27-30-26-28-25-24(29-31-26)20-11-8-9-12-21(20)32(25)15-5-2/h8-9,11-14,17-18H,4-7,10,15-16H2,1-3H3,(H,28,30,31)/b27-18+
InChIKeyTWVZCSYGDDCPAG-OVVQPSECSA-N
XLogP5.80
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.80
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

N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265490
5-ethyl-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265631
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265254
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265243
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265483
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
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265562
N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53268905
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265353

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265272) is N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCCCOc1ccc(/C=N/Nc2nnc3c4ccccc4n(CCC)c3n2)cc1OC.
What is the InChIKey of N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is TWVZCSYGDDCPAG-OVVQPSECSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-4-6-7-10-16-34-22-14-13-19(17-23(22)33-3)18-27-30-26-28-25-24(29-31-26)20-11-8-9-12-21(20)32(25)15-5-2/h8-9,11-14,17-18H,4-7,10,15-16H2,1-3H3,(H,28,30,31)/b27-18+.
What are the key properties of N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 460.58 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).