N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide

C13H16ClNO3 — CID 115176047

IUPACN-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide
SMILESCOc1ccc(CCN(C)C(=O)C(C)=O)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-9(16)13(17)15(2)7-6-10-4-5-11(18-3)8-12(10)14/h4-5,8H,6-7H2,1-3H3
InChIKeyUTTNRSJJHDVTHP-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.94
Rot. Bonds5

About N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide

N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide (PubChem CID 115176047) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide
PubChem CID115176047
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC NameN-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide
SMILESCOc1ccc(CCN(C)C(=O)C(C)=O)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-9(16)13(17)15(2)7-6-10-4-5-11(18-3)8-12(10)14/h4-5,8H,6-7H2,1-3H3
InChIKeyUTTNRSJJHDVTHP-UHFFFAOYSA-N
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 115191281
(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170143
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
methyl N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylcarbamate
CID 115190775
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143
N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methyl-2-oxoacetamide
CID 115166684
4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide
CID 21468793
N-methyl-2-oxo-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide
CID 115176081
2-(2-chloro-4-methoxyphenyl)-N,N-diethylacetamide
CID 110769985
1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
CID 115192925
2-(2-chloro-4-methoxyphenyl)-N-methylacetamide
CID 18456580
4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid
CID 21468792

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide?
The IUPAC name of N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide (CID 115176047) is N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide.
What is the SMILES notation for N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide?
The canonical SMILES for N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide is COc1ccc(CCN(C)C(=O)C(C)=O)c(Cl)c1.
What is the InChIKey of N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide?
The InChIKey is UTTNRSJJHDVTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(16)13(17)15(2)7-6-10-4-5-11(18-3)8-12(10)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide?
N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide has a molecular weight of 269.73 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide is sourced from PubChem (CID 115176047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).