N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide

C13H17N3O3 — CID 76982116

IUPACN-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
SMILESNC(=NO)c1ccccc1NC(=O)C1CCCOC1
InChIInChI=1S/C13H17N3O3/c14-12(16-18)10-5-1-2-6-11(10)15-13(17)9-4-3-7-19-8-9/h1-2,5-6,9,18H,3-4,7-8H2,(H2,14,16)(H,15,17)
InChIKeyKLXWMGZTPVSOSV-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.15
Rot. Bonds3

About N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide

N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide (PubChem CID 76982116) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
PubChem CID76982116
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
SMILESNC(=NO)c1ccccc1NC(=O)C1CCCOC1
InChIInChI=1S/C13H17N3O3/c14-12(16-18)10-5-1-2-6-11(10)15-13(17)9-4-3-7-19-8-9/h1-2,5-6,9,18H,3-4,7-8H2,(H2,14,16)(H,15,17)
InChIKeyKLXWMGZTPVSOSV-UHFFFAOYSA-N
XLogP1.15
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl 2-(oxane-3-carbonylamino)benzoate
CID 55109995
N-(2-aminophenyl)oxane-3-carboxamide;hydrochloride
CID 119422429
N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982117
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763446
N-(2-carbamothioylphenyl)cyclopentanecarboxamide
CID 24703566
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
CID 76982070
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide
CID 76982068
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 139085269
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]oxolane-3-carboxamide
CID 107809858
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 82685115
N-(2-fluoro-4-hydroxyphenyl)oxane-3-carboxamide
CID 64787080

Frequently Asked Questions

What is the IUPAC name of N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide?
The IUPAC name of N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide (CID 76982116) is N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide?
The canonical SMILES for N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide is NC(=NO)c1ccccc1NC(=O)C1CCCOC1.
What is the InChIKey of N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide?
The InChIKey is KLXWMGZTPVSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-12(16-18)10-5-1-2-6-11(10)15-13(17)9-4-3-7-19-8-9/h1-2,5-6,9,18H,3-4,7-8H2,(H2,14,16)(H,15,17).
What are the key properties of N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide?
N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide is sourced from PubChem (CID 76982116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).