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

C26H24N6O — CID 53265763

IUPACN-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCn1c2ccccc2c2nnc(N/N=C/c3cccc(OCc4ccccc4)c3)nc21
InChIInChI=1S/C26H24N6O/c1-2-15-32-23-14-7-6-13-22(23)24-25(32)28-26(31-29-24)30-27-17-20-11-8-12-21(16-20)33-18-19-9-4-3-5-10-19/h3-14,16-17H,2,15,18H2,1H3,(H,28,30,31)/b27-17+
InChIKeyVOFQGBWKKZQQAN-WPWMEQJKSA-N
MW436.52 g/mol
LogP5.41
Rot. Bonds8

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

N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265763) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265763
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC NameN-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCn1c2ccccc2c2nnc(N/N=C/c3cccc(OCc4ccccc4)c3)nc21
InChIInChI=1S/C26H24N6O/c1-2-15-32-23-14-7-6-13-22(23)24-25(32)28-26(31-29-24)30-27-17-20-11-8-12-21(16-20)33-18-19-9-4-3-5-10-19/h3-14,16-17H,2,15,18H2,1H3,(H,28,30,31)/b27-17+
InChIKeyVOFQGBWKKZQQAN-WPWMEQJKSA-N
XLogP5.41
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
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)-(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)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
5-ethyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265660
5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6808398
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265403
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265243
5-ethyl-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265631

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265763) is N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCn1c2ccccc2c2nnc(N/N=C/c3cccc(OCc4ccccc4)c3)nc21.
What is the InChIKey of N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is VOFQGBWKKZQQAN-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H24N6O/c1-2-15-32-23-14-7-6-13-22(23)24-25(32)28-26(31-29-24)30-27-17-20-11-8-12-21(16-20)33-18-19-9-4-3-5-10-19/h3-14,16-17H,2,15,18H2,1H3,(H,28,30,31)/b27-17+.
What are the key properties of N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 436.52 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).