N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide

C15H15Cl3N2O2 — CID 102166021

IUPACN-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide
SMILESO=C(/N=C1\OC/C=C\CCN1Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H15Cl3N2O2/c16-15(17,18)13(21)19-14-20(9-5-2-6-10-22-14)11-12-7-3-1-4-8-12/h1-4,6-8H,5,9-11H2/b6-2-,19-14-
InChIKeySIZSHCRBDWSEPQ-JKIKHMASSA-N
MW361.66 g/mol
LogP3.72
Rot. Bonds2

About N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide

N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide (PubChem CID 102166021) has the molecular formula C15H15Cl3N2O2 and a molecular weight of 361.66 g/mol. Its IUPAC name is N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide
PubChem CID102166021
Molecular FormulaC15H15Cl3N2O2
Molecular Weight361.66 g/mol
Exact Mass360.02
IUPAC NameN-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide
SMILESO=C(/N=C1\OC/C=C\CCN1Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H15Cl3N2O2/c16-15(17,18)13(21)19-14-20(9-5-2-6-10-22-14)11-12-7-3-1-4-8-12/h1-4,6-8H,5,9-11H2/b6-2-,19-14-
InChIKeySIZSHCRBDWSEPQ-JKIKHMASSA-N
XLogP3.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.66
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-benzyl-1,3-oxazolidin-2-ylidene)amino]phenyl]ethanone
CID 11543886
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
3-benzyl-1-tert-butyl-2H-imidazole-4-carboxylic acid
CID 146483780
3-acetyl-1-benzylazetidin-2-one
CID 13222627
1-(1-benzylpyrrolidin-2-ylidene)-3-(4-phenylmethoxyphenyl)urea
CID 54326324
1-benzyl-2,3-dihydropyrrole;1-ethyl-2,3-dihydropyrrole
CID 162060855
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991
1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid
CID 141343948
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
4-benzyl-2-tert-butyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 170157018
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 57484784

Frequently Asked Questions

What is the IUPAC name of N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide (CID 102166021) is N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide is O=C(/N=C1\OC/C=C\CCN1Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide?
The InChIKey is SIZSHCRBDWSEPQ-JKIKHMASSA-N. The full InChI is InChI=1S/C15H15Cl3N2O2/c16-15(17,18)13(21)19-14-20(9-5-2-6-10-22-14)11-12-7-3-1-4-8-12/h1-4,6-8H,5,9-11H2/b6-2-,19-14-.
What are the key properties of N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide?
N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide has a molecular weight of 361.66 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6Z)-3-benzyl-5,8-dihydro-4H-1,3-oxazocin-2-ylidene]-2,2,2-trichloroacetamide is sourced from PubChem (CID 102166021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).