cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane

C21H27N3O4 — CID 143142291

IUPACcyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane
SMILESCN(C)Cc1onc(OCc2ccccc2)c1C(=O)C1CC=CCC1.CN=O
InChIInChI=1S/C20H24N2O3.CH3NO/c1-22(2)13-17-18(19(23)16-11-7-4-8-12-16)20(21-25-17)24-14-15-9-5-3-6-10-15;1-2-3/h3-7,9-10,16H,8,11-14H2,1-2H3;1H3
InChIKeyDRBLMZMKXZGWAQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.24
Rot. Bonds7

About cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane

cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane (PubChem CID 143142291) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane
PubChem CID143142291
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namecyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane
SMILESCN(C)Cc1onc(OCc2ccccc2)c1C(=O)C1CC=CCC1.CN=O
InChIInChI=1S/C20H24N2O3.CH3NO/c1-22(2)13-17-18(19(23)16-11-7-4-8-12-16)20(21-25-17)24-14-15-9-5-3-6-10-15;1-2-3/h3-7,9-10,16H,8,11-14H2,1-2H3;1H3
InChIKeyDRBLMZMKXZGWAQ-UHFFFAOYSA-N
XLogP4.24
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane with MolForge

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Related Compounds

benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate
CID 67475982
(1R)-N-[benzyl(methyl)sulfamoyl]cyclohex-3-ene-1-carboxamide
CID 94192956
N-[benzyl(methyl)sulfamoyl]cyclohex-3-ene-1-carboxamide
CID 47052198
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 42943354
(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione
CID 126602920
N-benzyl-N-(2-phenylethyl)cyclohex-3-ene-1-carboxamide
CID 112791258
N-(3-aminopropyl)-N-benzylcyclohex-3-ene-1-carboxamide
CID 107365878
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932593
(1S)-N'-(2-phenylacetyl)cyclohex-3-ene-1-carbohydrazide
CID 766579
(1R)-N-(5-benzyl-1,3-thiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 9171281
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46788126

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane?
The IUPAC name of cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane (CID 143142291) is cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane.
What is the SMILES notation for cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane?
The canonical SMILES for cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane is CN(C)Cc1onc(OCc2ccccc2)c1C(=O)C1CC=CCC1.CN=O.
What is the InChIKey of cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane?
The InChIKey is DRBLMZMKXZGWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.CH3NO/c1-22(2)13-17-18(19(23)16-11-7-4-8-12-16)20(21-25-17)24-14-15-9-5-3-6-10-15;1-2-3/h3-7,9-10,16H,8,11-14H2,1-2H3;1H3.
What are the key properties of cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane?
cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane has a molecular weight of 385.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane is sourced from PubChem (CID 143142291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).