4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide

C14H20N4O3 — CID 114957243

IUPAC4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
SMILESCc1ccncc1CNC(=O)C1(/C(N)=N/O)CCOCC1
InChIInChI=1S/C14H20N4O3/c1-10-2-5-16-8-11(10)9-17-13(19)14(12(15)18-20)3-6-21-7-4-14/h2,5,8,20H,3-4,6-7,9H2,1H3,(H2,15,18)(H,17,19)
InChIKeyPXBSIDBRDSGBIA-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.55
Rot. Bonds4

About 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide

4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide (PubChem CID 114957243) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
PubChem CID114957243
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
SMILESCc1ccncc1CNC(=O)C1(/C(N)=N/O)CCOCC1
InChIInChI=1S/C14H20N4O3/c1-10-2-5-16-8-11(10)9-17-13(19)14(12(15)18-20)3-6-21-7-4-14/h2,5,8,20H,3-4,6-7,9H2,1H3,(H2,15,18)(H,17,19)
InChIKeyPXBSIDBRDSGBIA-UHFFFAOYSA-N
XLogP0.55
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.55
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'}, {'alert_name': 'oxime_1', '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 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide (CID 114957243) is 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide is Cc1ccncc1CNC(=O)C1(/C(N)=N/O)CCOCC1.
What is the InChIKey of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide?
The InChIKey is PXBSIDBRDSGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10-2-5-16-8-11(10)9-17-13(19)14(12(15)18-20)3-6-21-7-4-14/h2,5,8,20H,3-4,6-7,9H2,1H3,(H2,15,18)(H,17,19).
What are the key properties of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide?
4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 114957243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).