cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate

C22H24N8O3 — CID 123962362

IUPACcyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C1C=CC=CC1)c1cc(NC(=O)NCC)ncc1-c1cncc(C(=O)NN)c1
InChIInChI=1S/C22H24N8O3/c1-2-27-22(32)29-18-9-16(20(24)33-19(23)13-6-4-3-5-7-13)17(12-28-18)14-8-15(11-26-10-14)21(31)30-25/h3-6,8-13,23-24H,2,7,25H2,1H3,(H,30,31)(H2,27,28,29,32)/b23-19+,24-20-
InChIKeyQFYWLCKGYBNYGK-CBAIGBLSSA-N
MW448.49 g/mol
LogP2.34
Rot. Bonds6

About cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate

cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate (PubChem CID 123962362) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate.

Molecular Properties

Compound Namecyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate
PubChem CID123962362
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Namecyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C1C=CC=CC1)c1cc(NC(=O)NCC)ncc1-c1cncc(C(=O)NN)c1
InChIInChI=1S/C22H24N8O3/c1-2-27-22(32)29-18-9-16(20(24)33-19(23)13-6-4-3-5-7-13)17(12-28-18)14-8-15(11-26-10-14)21(31)30-25/h3-6,8-13,23-24H,2,7,25H2,1H3,(H,30,31)(H2,27,28,29,32)/b23-19+,24-20-
InChIKeyQFYWLCKGYBNYGK-CBAIGBLSSA-N
XLogP2.34
TPSA178.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate?
The IUPAC name of cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate (CID 123962362) is cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate.
What is the SMILES notation for cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate?
The canonical SMILES for cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate is [H]/N=C(\O/C(=N/[H])C1C=CC=CC1)c1cc(NC(=O)NCC)ncc1-c1cncc(C(=O)NN)c1.
What is the InChIKey of cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate?
The InChIKey is QFYWLCKGYBNYGK-CBAIGBLSSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-2-27-22(32)29-18-9-16(20(24)33-19(23)13-6-4-3-5-7-13)17(12-28-18)14-8-15(11-26-10-14)21(31)30-25/h3-6,8-13,23-24H,2,7,25H2,1H3,(H,30,31)(H2,27,28,29,32)/b23-19+,24-20-.
What are the key properties of cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate?
cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate has a molecular weight of 448.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-diene-1-carboximidoyl 2-(ethylcarbamoylamino)-5-[5-(hydrazinecarbonyl)-3-pyridinyl]pyridine-4-carboximidate is sourced from PubChem (CID 123962362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).