N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide

C12H14ClNO3 — CID 115175874

IUPACN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide
SMILESCOc1ccc(CCNC(=O)C(C)=O)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-8(15)12(16)14-6-5-9-3-4-11(17-2)10(13)7-9/h3-4,7H,5-6H2,1-2H3,(H,14,16)
InChIKeyNNPKPSXFONVGEP-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.60
Rot. Bonds5

About N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide

N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide (PubChem CID 115175874) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide
PubChem CID115175874
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide
SMILESCOc1ccc(CCNC(=O)C(C)=O)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-8(15)12(16)14-6-5-9-3-4-11(17-2)10(13)7-9/h3-4,7H,5-6H2,1-2H3,(H,14,16)
InChIKeyNNPKPSXFONVGEP-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-oxopropanamide
CID 115175869
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-(2,4,6-trichlorophenoxy)acetamide
CID 45051439
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-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901858
3-(3-chloro-4-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55512219
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 71964880
N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide (CID 115175874) is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide is COc1ccc(CCNC(=O)C(C)=O)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide?
The InChIKey is NNPKPSXFONVGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(15)12(16)14-6-5-9-3-4-11(17-2)10(13)7-9/h3-4,7H,5-6H2,1-2H3,(H,14,16).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide?
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide has a molecular weight of 255.70 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide is sourced from PubChem (CID 115175874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).