N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide

C16H22N2O2 — CID 146567949

IUPACN-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)/N=C(\N)C2CCOCC2)cc1
InChIInChI=1S/C16H22N2O2/c1-11(2)12-3-5-14(6-4-12)16(19)18-15(17)13-7-9-20-10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H2,17,18,19)
InChIKeyJNYRFGGPRBPEGI-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.73
Rot. Bonds3

About N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide

N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide (PubChem CID 146567949) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide
PubChem CID146567949
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)/N=C(\N)C2CCOCC2)cc1
InChIInChI=1S/C16H22N2O2/c1-11(2)12-3-5-14(6-4-12)16(19)18-15(17)13-7-9-20-10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H2,17,18,19)
InChIKeyJNYRFGGPRBPEGI-UHFFFAOYSA-N
XLogP2.73
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

oxan-4-yl-(4-propan-2-ylphenyl)methanone
CID 62905290
1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea
CID 129370926
4-[1-(oxan-4-yl)ethyl]benzoic acid
CID 115040159
[4-(2-methylpropyl)phenyl]-(oxan-4-yl)methanone
CID 62906178
4-[1-(oxolan-3-yloxy)ethyl]benzamide
CID 154052713
morpholin-4-yl-[1-(4-propan-2-ylphenyl)piperidin-4-yl]methanone
CID 166901168
N-[4-(aminomethyl)oxan-4-yl]-4-propan-2-ylbenzamide
CID 106297338
(2-methyl-1,3-oxazolidin-3-yl)-(4-propan-2-ylphenyl)methanone
CID 110740136
2-(oxan-4-ylsulfinyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 64656462
oxan-4-yl-(4-propan-2-ylpyrazol-1-yl)methanone
CID 178050206
2-(4-methylmorpholin-4-ium-4-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 53315205
cyclohexanamine;4-propan-2-ylbenzoic acid
CID 173455023

Frequently Asked Questions

What is the IUPAC name of N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide?
The IUPAC name of N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide (CID 146567949) is N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)/N=C(\N)C2CCOCC2)cc1.
What is the InChIKey of N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide?
The InChIKey is JNYRFGGPRBPEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)12-3-5-14(6-4-12)16(19)18-15(17)13-7-9-20-10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H2,17,18,19).
What are the key properties of N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide?
N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide has a molecular weight of 274.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(oxan-4-yl)methylidene]-4-propan-2-ylbenzamide is sourced from PubChem (CID 146567949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).