N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide

C13H18N2O4 — CID 71964880

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide
SMILESCOc1ccc(CCNC(=O)C(C)=NO)cc1OC
InChIInChI=1S/C13H18N2O4/c1-9(15-17)13(16)14-7-6-10-4-5-11(18-2)12(8-10)19-3/h4-5,8,17H,6-7H2,1-3H3,(H,14,16)
InChIKeyONPSGXJDIUUWTG-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.21
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide (PubChem CID 71964880) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide
PubChem CID71964880
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide
SMILESCOc1ccc(CCNC(=O)C(C)=NO)cc1OC
InChIInChI=1S/C13H18N2O4/c1-9(15-17)13(16)14-7-6-10-4-5-11(18-2)12(8-10)19-3/h4-5,8,17H,6-7H2,1-3H3,(H,14,16)
InChIKeyONPSGXJDIUUWTG-UHFFFAOYSA-N
XLogP1.21
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyimino-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 72605566
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 3120473
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-oxopropanamide
CID 115175869

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide (CID 71964880) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide is COc1ccc(CCNC(=O)C(C)=NO)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide?
The InChIKey is ONPSGXJDIUUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(15-17)13(16)14-7-6-10-4-5-11(18-2)12(8-10)19-3/h4-5,8,17H,6-7H2,1-3H3,(H,14,16).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide has a molecular weight of 266.30 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 71964880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).