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

C13H17N3O3 — CID 79763446

IUPACN-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1ccccc1C(N)=NO
InChIInChI=1S/C13H17N3O3/c1-8-9(6-7-19-8)13(17)15-11-5-3-2-4-10(11)12(14)16-18/h2-5,8-9,18H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyHEXIFIDBHBXFDA-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.14
Rot. Bonds3

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

N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide (PubChem CID 79763446) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
PubChem CID79763446
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1ccccc1C(N)=NO
InChIInChI=1S/C13H17N3O3/c1-8-9(6-7-19-8)13(17)15-11-5-3-2-4-10(11)12(14)16-18/h2-5,8-9,18H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyHEXIFIDBHBXFDA-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
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-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 114309567
N-[2-(1-hydroxyethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79757811
N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982116
2-methyl-N-phenyloxolane-3-carboxamide
CID 79758849
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 139085269
2-methyl-N-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)oxolane-3-carboxamide
CID 79759818
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763807
N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
CID 107798813
N-(2-amino-4-methylphenyl)-2-methyloxolane-3-carboxamide
CID 79750828
(2S,3S)-2-methyl-N-quinolin-4-yloxolane-3-carboxamide
CID 166298277
N-(5-amino-2-fluorophenyl)-2-methyloxolane-3-carboxamide
CID 79751128
N-(2-carbamothioyl-6-methoxyphenyl)-2-methyloxolane-3-carboxamide
CID 107468432

Frequently Asked Questions

What is the IUPAC name of N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide?
The IUPAC name of N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide (CID 79763446) is N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide?
The canonical SMILES for N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide is CC1OCCC1C(=O)Nc1ccccc1C(N)=NO.
What is the InChIKey of N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide?
The InChIKey is HEXIFIDBHBXFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-9(6-7-19-8)13(17)15-11-5-3-2-4-10(11)12(14)16-18/h2-5,8-9,18H,6-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide?
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.14, 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]-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 79763446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).