N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide

C16H21BrN2O3 — CID 113060376

IUPACN-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide
SMILESCC(=O)N(CCNC(=O)C1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O3/c1-12(20)19(15-4-2-14(17)3-5-15)9-8-18-16(21)13-6-10-22-11-7-13/h2-5,13H,6-11H2,1H3,(H,18,21)
InChIKeyOKULUEPUGSPHLW-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.34
Rot. Bonds5

About N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide

N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide (PubChem CID 113060376) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide
PubChem CID113060376
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC NameN-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide
SMILESCC(=O)N(CCNC(=O)C1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O3/c1-12(20)19(15-4-2-14(17)3-5-15)9-8-18-16(21)13-6-10-22-11-7-13/h2-5,13H,6-11H2,1H3,(H,18,21)
InChIKeyOKULUEPUGSPHLW-UHFFFAOYSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.34
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,4-diacetylanilino)ethyl]cyclobutanecarboxamide
CID 113061690
N-[2-(N-acetyl-2-chloro-4,6-dimethylanilino)ethyl]oxane-4-carboxamide
CID 113060185
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]cyclohexanecarboxamide
CID 113059086
N-[2-[acetyl(cyclopropyl)amino]ethyl]oxane-4-carboxamide
CID 113052174
N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide
CID 113062438
N-[2-(N-acetyl-4-propan-2-yloxyanilino)ethyl]cyclobutanecarboxamide
CID 113061127
N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclohexanecarboxamide
CID 113062418
N-[2-[acetyl(quinolin-8-yl)amino]ethyl]oxane-4-carboxamide
CID 113063202
N-[2-[acetyl(tert-butyl)amino]ethyl]oxane-4-carboxamide
CID 113056620
N-[2-(N-acetyl-2-bromoanilino)ethyl]cyclohexanecarboxamide
CID 113062722
N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]oxane-4-carboxamide
CID 113062144

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide (CID 113060376) is N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide is CC(=O)N(CCNC(=O)C1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide?
The InChIKey is OKULUEPUGSPHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-12(20)19(15-4-2-14(17)3-5-15)9-8-18-16(21)13-6-10-22-11-7-13/h2-5,13H,6-11H2,1H3,(H,18,21).
What are the key properties of N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide?
N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide has a molecular weight of 369.26 g/mol, XLogP of 2.34, 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-4-bromoanilino)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 113060376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).