3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide

C13H18N2O2 — CID 72529763

IUPAC3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide
SMILESC=CCOc1c(C)cc(C(N)=NO)cc1CC
InChIInChI=1S/C13H18N2O2/c1-4-6-17-12-9(3)7-11(13(14)15-16)8-10(12)5-2/h4,7-8,16H,1,5-6H2,2-3H3,(H2,14,15)
InChIKeyJWQWCPOCEHOBNR-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.22
Rot. Bonds5

About 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide

3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide (PubChem CID 72529763) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide.

Molecular Properties

Compound Name3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide
PubChem CID72529763
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide
SMILESC=CCOc1c(C)cc(C(N)=NO)cc1CC
InChIInChI=1S/C13H18N2O2/c1-4-6-17-12-9(3)7-11(13(14)15-16)8-10(12)5-2/h4,7-8,16H,1,5-6H2,2-3H3,(H2,14,15)
InChIKeyJWQWCPOCEHOBNR-UHFFFAOYSA-N
XLogP2.22
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-N'-hydroxy-5-methylbenzenecarboximidamide
CID 87420633
[2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate
CID 91380660
N'-hydroxy-4-methoxy-3,5-dimethylbenzenecarboximidamide
CID 65470982
ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate
CID 141267766
4-(2-fluoroethoxy)-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 80695553
N'-hydroxy-3,5-dimethyl-4-(2-methylpentoxy)benzenecarboximidamide
CID 77068937
N'-hydroxy-4-prop-2-enoxybenzenecarboximidamide
CID 54847256
2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid
CID 173435683
N'-hydroxy-3-methoxy-4-prop-2-enoxybenzenecarboximidamide
CID 54847117
4-(cyclobutylmethoxy)-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 77068953
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide?
The IUPAC name of 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide (CID 72529763) is 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide.
What is the SMILES notation for 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide?
The canonical SMILES for 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide is C=CCOc1c(C)cc(C(N)=NO)cc1CC.
What is the InChIKey of 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide?
The InChIKey is JWQWCPOCEHOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-6-17-12-9(3)7-11(13(14)15-16)8-10(12)5-2/h4,7-8,16H,1,5-6H2,2-3H3,(H2,14,15).
What are the key properties of 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide?
3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide has a molecular weight of 234.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide is sourced from PubChem (CID 72529763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).