N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide

C14H19N3O3 — CID 76982068

IUPACN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide
SMILESNC(Cc1ccc(NC(=O)C2CCCOC2)cc1)=NO
InChIInChI=1S/C14H19N3O3/c15-13(17-19)8-10-3-5-12(6-4-10)16-14(18)11-2-1-7-20-9-11/h3-6,11,19H,1-2,7-9H2,(H2,15,17)(H,16,18)
InChIKeyZZMNGRMZIOECIG-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.34
Rot. Bonds4

About N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide

N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide (PubChem CID 76982068) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide
PubChem CID76982068
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide
SMILESNC(Cc1ccc(NC(=O)C2CCCOC2)cc1)=NO
InChIInChI=1S/C14H19N3O3/c15-13(17-19)8-10-3-5-12(6-4-10)16-14(18)11-2-1-7-20-9-11/h3-6,11,19H,1-2,7-9H2,(H2,15,17)(H,16,18)
InChIKeyZZMNGRMZIOECIG-UHFFFAOYSA-N
XLogP1.34
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.34
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-[4-(2-aminoethyl)phenyl]oxane-3-carboxamide
CID 63011148
N-[4-(morpholin-4-ylmethyl)phenyl]oxane-3-carboxamide
CID 102557414
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 77057810
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763807
N-(3-amino-4-ethylphenyl)oxane-3-carboxamide
CID 63010461
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]oxane-3-carboxamide
CID 63010280
N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982117
N-(4-pyrrolidin-1-ylphenyl)oxane-3-carboxamide
CID 110862080
N-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107182775
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
CID 76982070
N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982116
N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide?
The IUPAC name of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide (CID 76982068) is N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide is NC(Cc1ccc(NC(=O)C2CCCOC2)cc1)=NO.
What is the InChIKey of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide?
The InChIKey is ZZMNGRMZIOECIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-13(17-19)8-10-3-5-12(6-4-10)16-14(18)11-2-1-7-20-9-11/h3-6,11,19H,1-2,7-9H2,(H2,15,17)(H,16,18).
What are the key properties of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide?
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide is sourced from PubChem (CID 76982068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).