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

C14H19N3O3 — CID 79763807

IUPACN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1ccc(CC(N)=NO)cc1
InChIInChI=1S/C14H19N3O3/c1-9-12(6-7-20-9)14(18)16-11-4-2-10(3-5-11)8-13(15)17-19/h2-5,9,12,19H,6-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyWBAHRMSASSDMEK-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.34
Rot. Bonds4

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

N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide (PubChem CID 79763807) 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]-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide
PubChem CID79763807
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1ccc(CC(N)=NO)cc1
InChIInChI=1S/C14H19N3O3/c1-9-12(6-7-20-9)14(18)16-11-4-2-10(3-5-11)8-13(15)17-19/h2-5,9,12,19H,6-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyWBAHRMSASSDMEK-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-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
CID 79760045
2-methyl-N-phenyloxolane-3-carboxamide
CID 79758849
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide
CID 76982068
N-[4-(1-hydroxyethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79759025
N-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107182775
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763446
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 77057810
N-[3-(hydroxymethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79759466
N-[4-(aminomethyl)phenyl]-2-ethyloxolane-3-carboxamide
CID 114104996
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 76938619
N-[(4-hydroxyphenyl)methyl]-2-methyloxolane-3-carboxamide
CID 113347521
N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 114309567

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide?
The IUPAC name of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide (CID 79763807) is N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide is CC1OCCC1C(=O)Nc1ccc(CC(N)=NO)cc1.
What is the InChIKey of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide?
The InChIKey is WBAHRMSASSDMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-12(6-7-20-9)14(18)16-11-4-2-10(3-5-11)8-13(15)17-19/h2-5,9,12,19H,6-8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide?
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-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]-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 79763807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).