5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide

C13H18N4O3 — CID 77005035

IUPAC5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide
SMILESNC(=NO)c1ccc(C(=O)NCC2CCCCO2)nc1
InChIInChI=1S/C13H18N4O3/c14-12(17-19)9-4-5-11(15-7-9)13(18)16-8-10-3-1-2-6-20-10/h4-5,7,10,19H,1-3,6,8H2,(H2,14,17)(H,16,18)
InChIKeyJJEAOEGRZNCLBA-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.47
Rot. Bonds4

About 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide

5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 77005035) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide
PubChem CID77005035
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide
SMILESNC(=NO)c1ccc(C(=O)NCC2CCCCO2)nc1
InChIInChI=1S/C13H18N4O3/c14-12(17-19)9-4-5-11(15-7-9)13(18)16-8-10-3-1-2-6-20-10/h4-5,7,10,19H,1-3,6,8H2,(H2,14,17)(H,16,18)
InChIKeyJJEAOEGRZNCLBA-UHFFFAOYSA-N
XLogP0.47
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.47
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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Related Compounds

N-(cyclopentylmethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005094
N-(2-cyclopentylethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005261
N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 81042571
5-(cyclohexylamino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109183069
N-(oxolan-2-ylmethyl)-5-phenylpyridine-2-carboxamide
CID 110683568
6-(ethylamino)-N-(oxan-2-ylmethyl)pyridazine-3-carboxamide
CID 62181516
6-fluoro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 63972348
5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005050
N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 105419929
N-(oxolan-2-ylmethyl)-6-(oxolan-2-ylmethylamino)pyridine-3-carboxamide
CID 109153510
2-N,6-N-bis(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 4668561
6-hydrazinyl-N-(oxan-2-ylmethyl)pyridine-2-carboxamide
CID 62237897

Frequently Asked Questions

What is the IUPAC name of 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide (CID 77005035) is 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide is NC(=NO)c1ccc(C(=O)NCC2CCCCO2)nc1.
What is the InChIKey of 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is JJEAOEGRZNCLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-12(17-19)9-4-5-11(15-7-9)13(18)16-8-10-3-1-2-6-20-10/h4-5,7,10,19H,1-3,6,8H2,(H2,14,17)(H,16,18).
What are the key properties of 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide?
5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 77005035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).