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

C26H23ClN6O2 — CID 53265243

IUPACN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCn1c2ccccc2c2nnc(N/N=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)nc21
InChIInChI=1S/C26H23ClN6O2/c1-3-33-21-7-5-4-6-20(21)24-25(33)29-26(32-30-24)31-28-15-18-10-13-22(23(14-18)34-2)35-16-17-8-11-19(27)12-9-17/h4-15H,3,16H2,1-2H3,(H,29,31,32)/b28-15+
InChIKeyVAOHCWIJNPESJJ-RWPZCVJISA-N
MW486.96 g/mol
LogP5.69
Rot. Bonds8

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

N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265243) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265243
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC NameN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCn1c2ccccc2c2nnc(N/N=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)nc21
InChIInChI=1S/C26H23ClN6O2/c1-3-33-21-7-5-4-6-20(21)24-25(33)29-26(32-30-24)31-28-15-18-10-13-22(23(14-18)34-2)35-16-17-8-11-19(27)12-9-17/h4-15H,3,16H2,1-2H3,(H,29,31,32)/b28-15+
InChIKeyVAOHCWIJNPESJJ-RWPZCVJISA-N
XLogP5.69
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265483
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-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265490
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265254
N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265496
5-ethyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265660
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265562
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265763

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265243) is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCn1c2ccccc2c2nnc(N/N=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)nc21.
What is the InChIKey of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is VAOHCWIJNPESJJ-RWPZCVJISA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-3-33-21-7-5-4-6-20(21)24-25(33)29-26(32-30-24)31-28-15-18-10-13-22(23(14-18)34-2)35-16-17-8-11-19(27)12-9-17/h4-15H,3,16H2,1-2H3,(H,29,31,32)/b28-15+.
What are the key properties of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 486.96 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).