N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide

C9H13ClN2O2 — CID 63395363

IUPACN-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CCCl)C(=O)c1cnoc1C
InChIInChI=1S/C9H13ClN2O2/c1-3-12(5-4-10)9(13)8-6-11-14-7(8)2/h6H,3-5H2,1-2H3
InChIKeyLIINDEPKTQPQQJ-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.68
Rot. Bonds4

About N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide

N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 63395363) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID63395363
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC NameN-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CCCl)C(=O)c1cnoc1C
InChIInChI=1S/C9H13ClN2O2/c1-3-12(5-4-10)9(13)8-6-11-14-7(8)2/h6H,3-5H2,1-2H3
InChIKeyLIINDEPKTQPQQJ-UHFFFAOYSA-N
XLogP1.68
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-chloropropan-2-yl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 104555676
N-(2-bromoethyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 80659052
2-[(5-methyl-1,2-oxazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63071857
N-(2-chloroethyl)-N-ethyl-6-methylpyridine-3-carboxamide
CID 63395365
N-(2-chloroethyl)-N-ethyl-5-methylfuran-2-carboxamide
CID 63395497
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629
N-(2-chloroethyl)-N-ethylpyridine-4-carboxamide
CID 63395039
2,3-dichloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395049
N-[2-(2-chloroethoxy)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 114297508
N-(2-chloroethyl)-N-ethyl-2-methoxybenzamide
CID 63395082
5-chloro-N-(2-chloroethyl)-N-ethyl-2-hydroxybenzamide
CID 63394967
N-(2-chloroethyl)-2-methyl-N-propylbenzamide
CID 63392900

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide (CID 63395363) is N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide is CCN(CCCl)C(=O)c1cnoc1C.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is LIINDEPKTQPQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-12(5-4-10)9(13)8-6-11-14-7(8)2/h6H,3-5H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 216.67 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 63395363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).