N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide

C18H25ClN2O3 — CID 113060185

IUPACN-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide
SMILESCC(=O)N(CCNC(=O)C1CCOCC1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C18H25ClN2O3/c1-12-10-13(2)17(16(19)11-12)21(14(3)22)7-6-20-18(23)15-4-8-24-9-5-15/h10-11,15H,4-9H2,1-3H3,(H,20,23)
InChIKeyZJMRUWKUHXOHND-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.85
Rot. Bonds5

About N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide

N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide (PubChem CID 113060185) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide
PubChem CID113060185
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC NameN-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide
SMILESCC(=O)N(CCNC(=O)C1CCOCC1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C18H25ClN2O3/c1-12-10-13(2)17(16(19)11-12)21(14(3)22)7-6-20-18(23)15-4-8-24-9-5-15/h10-11,15H,4-9H2,1-3H3,(H,20,23)
InChIKeyZJMRUWKUHXOHND-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(N-acetyl-2,6-difluoroanilino)ethyl]oxane-4-carboxamide
CID 113064554
N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide
CID 113060376
N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]oxane-4-carboxamide
CID 113062144
N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]-4-chlorobenzamide
CID 113060167
N-[2-(N-acetyl-2,6-dimethylanilino)ethyl]cyclopropanecarboxamide
CID 113058076
N-[2-[acetyl(cyclopropyl)amino]ethyl]oxane-4-carboxamide
CID 113052174
N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]-2-(4-fluorophenyl)acetamide
CID 113060159
N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]-3,4-difluorobenzamide
CID 113060172
N-[2-[acetyl(tert-butyl)amino]ethyl]oxane-4-carboxamide
CID 113056620
3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(2-methoxyethyl)propanamide
CID 113128256
N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]cyclohexanecarboxamide
CID 113063535
N-[2-[acetyl(propyl)amino]ethyl]oxane-4-carboxamide
CID 113051902

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide (CID 113060185) is N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide is CC(=O)N(CCNC(=O)C1CCOCC1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide?
The InChIKey is ZJMRUWKUHXOHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-12-10-13(2)17(16(19)11-12)21(14(3)22)7-6-20-18(23)15-4-8-24-9-5-15/h10-11,15H,4-9H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide?
N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide has a molecular weight of 352.86 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 113060185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).