4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide

C12H17N5O3 — CID 106897399

IUPAC4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCc2cccnn2)CCOCC1
InChIInChI=1S/C12H17N5O3/c13-10(17-19)12(3-6-20-7-4-12)11(18)14-8-9-2-1-5-15-16-9/h1-2,5,19H,3-4,6-8H2,(H2,13,17)(H,14,18)
InChIKeyUJZKYQKONKQWHF-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.36
Rot. Bonds4

About 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide

4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide (PubChem CID 106897399) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide
PubChem CID106897399
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCc2cccnn2)CCOCC1
InChIInChI=1S/C12H17N5O3/c13-10(17-19)12(3-6-20-7-4-12)11(18)14-8-9-2-1-5-15-16-9/h1-2,5,19H,3-4,6-8H2,(H2,13,17)(H,14,18)
InChIKeyUJZKYQKONKQWHF-UHFFFAOYSA-N
XLogP-0.36
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

1-carbamothioyl-N-(pyridazin-3-ylmethyl)cyclobutane-1-carboxamide
CID 106896257
N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 77033295
4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 114957243
4-(N'-hydroxycarbamimidoyl)-N-(1,2,4-oxadiazol-3-ylmethyl)oxane-4-carboxamide
CID 106405899
1-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80591201
4-(N'-hydroxycarbamimidoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]oxane-4-carboxamide
CID 76921523
4-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]oxane-4-carboxamide
CID 76927078
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide
CID 80597501
1-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 106421900
4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
CID 76919981
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide?
The IUPAC name of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide (CID 106897399) is 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide?
The canonical SMILES for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide is N/C(=N/O)C1(C(=O)NCc2cccnn2)CCOCC1.
What is the InChIKey of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide?
The InChIKey is UJZKYQKONKQWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c13-10(17-19)12(3-6-20-7-4-12)11(18)14-8-9-2-1-5-15-16-9/h1-2,5,19H,3-4,6-8H2,(H2,13,17)(H,14,18).
What are the key properties of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide?
4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide has a molecular weight of 279.30 g/mol, XLogP of -0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide is sourced from PubChem (CID 106897399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).