N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C14H16Cl2N2O2 — CID 11958467

IUPACN-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCCNC(=O)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIInChI=1S/C14H16Cl2N2O2/c1-2-3-7-17-14(19)12-8-11(18-20-12)13-9(15)5-4-6-10(13)16/h4-6,12H,2-3,7-8H2,1H3,(H,17,19)
InChIKeyPSJFKSVMGAIBFR-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.40
Rot. Bonds5

About N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 11958467) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID11958467
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC NameN-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCCNC(=O)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIInChI=1S/C14H16Cl2N2O2/c1-2-3-7-17-14(19)12-8-11(18-20-12)13-9(15)5-4-6-10(13)16/h4-6,12H,2-3,7-8H2,1H3,(H,17,19)
InChIKeyPSJFKSVMGAIBFR-UHFFFAOYSA-N
XLogP3.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-N-(tetrahydro-2-furanylmethyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 2974916
1-{[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-methylpiperazine
CID 2962184
3-(2,6-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 11958543
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 11958545
3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)benzyl]-2-isoxazoline-5-carboxamide
CID 11958503
N-butyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681945
3-(2-chloro-6-fluorophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962185
3-(2-chloro-6-fluorophenyl)-N-cyclopentyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158037
3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158038
3-(2-Chloro-6-fluorophenyl)-5-(1-pyrrolidinylcarbonyl)-4,5-dihydroisoxazole
CID 3158039
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 3158041
N-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095766

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 11958467) is N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCCCNC(=O)C1CC(c2c(Cl)cccc2Cl)=NO1.
What is the InChIKey of N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PSJFKSVMGAIBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-2-3-7-17-14(19)12-8-11(18-20-12)13-9(15)5-4-6-10(13)16/h4-6,12H,2-3,7-8H2,1H3,(H,17,19).
What are the key properties of N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 315.20 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 11958467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).