4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C22H20Cl2N4O — CID 123575137

IUPAC4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\c1c(Cl)cccc1Cl)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C22H20Cl2N4O/c23-16-6-3-7-17(24)21(16)22(27)28-12-13(8-11-20(28)26)29-19-10-9-18(25)14-4-1-2-5-15(14)19/h1-8,11-12,18-19,26-27H,9-10,25H2/b26-20+,27-22+
InChIKeyKQXYLTJTUNDLMZ-XRVOMJKQSA-N
MW427.34 g/mol
LogP5.06
Rot. Bonds3

About 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 123575137) has the molecular formula C22H20Cl2N4O and a molecular weight of 427.34 g/mol. Its IUPAC name is 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID123575137
Molecular FormulaC22H20Cl2N4O
Molecular Weight427.34 g/mol
Exact Mass426.10
IUPAC Name4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\c1c(Cl)cccc1Cl)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C22H20Cl2N4O/c23-16-6-3-7-17(24)21(16)22(27)28-12-13(8-11-20(28)26)29-19-10-9-18(25)14-4-1-2-5-15(14)19/h1-8,11-12,18-19,26-27H,9-10,25H2/b26-20+,27-22+
InChIKeyKQXYLTJTUNDLMZ-XRVOMJKQSA-N
XLogP5.06
TPSA87.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 123575137) is 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is [H]/N=C(\c1c(Cl)cccc1Cl)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H].
What is the InChIKey of 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is KQXYLTJTUNDLMZ-XRVOMJKQSA-N. The full InChI is InChI=1S/C22H20Cl2N4O/c23-16-6-3-7-17(24)21(16)22(27)28-12-13(8-11-20(28)26)29-19-10-9-18(25)14-4-1-2-5-15(14)19/h1-8,11-12,18-19,26-27H,9-10,25H2/b26-20+,27-22+.
What are the key properties of 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 427.34 g/mol, XLogP of 5.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-dichlorobenzenecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 123575137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).