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

C13H17N3O3 — CID 76982117

IUPACN-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
SMILESNC(=NO)c1cccc(NC(=O)C2CCCOC2)c1
InChIInChI=1S/C13H17N3O3/c14-12(16-18)9-3-1-5-11(7-9)15-13(17)10-4-2-6-19-8-10/h1,3,5,7,10,18H,2,4,6,8H2,(H2,14,16)(H,15,17)
InChIKeyLLGNXSSEAJFTDU-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.15
Rot. Bonds3

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

N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide (PubChem CID 76982117) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
PubChem CID76982117
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
SMILESNC(=NO)c1cccc(NC(=O)C2CCCOC2)c1
InChIInChI=1S/C13H17N3O3/c14-12(16-18)9-3-1-5-11(7-9)15-13(17)10-4-2-6-19-8-10/h1,3,5,7,10,18H,2,4,6,8H2,(H2,14,16)(H,15,17)
InChIKeyLLGNXSSEAJFTDU-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

N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823
N-(3-acetylphenyl)oxolane-3-carboxamide
CID 61276696
N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982116
N-(3-formylphenyl)oxane-3-carboxamide
CID 106912673
(3S)-N-[3-(cyclopentylamino)phenyl]oxane-3-carboxamide
CID 95629895
5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62760125
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-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]oxolane-3-carboxamide
CID 107809858
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]cyclopentanecarboxamide
CID 24704616
N-(3-amino-4-ethylphenyl)oxane-3-carboxamide
CID 63010461
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide (CID 76982117) is N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide is NC(=NO)c1cccc(NC(=O)C2CCCOC2)c1.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide?
The InChIKey is LLGNXSSEAJFTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-12(16-18)9-3-1-5-11(7-9)15-13(17)10-4-2-6-19-8-10/h1,3,5,7,10,18H,2,4,6,8H2,(H2,14,16)(H,15,17).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide?
N-[3-(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-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide is sourced from PubChem (CID 76982117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).