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

C13H17N3O3 — CID 76979502

IUPACN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide
SMILESCN(C(=O)C1CCCO1)c1cccc(C(N)=NO)c1
InChIInChI=1S/C13H17N3O3/c1-16(13(17)11-6-3-7-19-11)10-5-2-4-9(8-10)12(14)15-18/h2,4-5,8,11,18H,3,6-7H2,1H3,(H2,14,15)
InChIKeyTYFWFSWSPXHUKM-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.92
Rot. Bonds3

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

N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide (PubChem CID 76979502) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide
PubChem CID76979502
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide
SMILESCN(C(=O)C1CCCO1)c1cccc(C(N)=NO)c1
InChIInChI=1S/C13H17N3O3/c1-16(13(17)11-6-3-7-19-11)10-5-2-4-9(8-10)12(14)15-18/h2,4-5,8,11,18H,3,6-7H2,1H3,(H2,14,15)
InChIKeyTYFWFSWSPXHUKM-UHFFFAOYSA-N
XLogP0.92
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
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-methyl-N-(3-nitrophenyl)oxolane-2-carboxamide
CID 75388553
2-cyclohexyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
CID 76932669
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
N-(3-carbamothioylphenyl)-N-methyl-1,4-dioxane-2-carboxamide
CID 62971347
1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
CID 76979261
3-hydroxy-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76979219
N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide
CID 76979356
N-[4-(aminomethyl)phenyl]-N-methyloxane-2-carboxamide
CID 55048035
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932851
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,5-dimethylfuran-2-carboxamide
CID 76932906
(2R)-N-(6-chloro-2-pyridinyl)-N-methyloxolane-2-carboxamide
CID 126837047
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 76932829

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide (CID 76979502) is N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide is CN(C(=O)C1CCCO1)c1cccc(C(N)=NO)c1.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide?
The InChIKey is TYFWFSWSPXHUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-16(13(17)11-6-3-7-19-11)10-5-2-4-9(8-10)12(14)15-18/h2,4-5,8,11,18H,3,6-7H2,1H3,(H2,14,15).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 76979502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).