5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide

C15H20N2O2 — CID 82484656

IUPAC5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
SMILESCOc1cc(C)c(C(=O)NCC#N)cc1C(C)(C)C
InChIInChI=1S/C15H20N2O2/c1-10-8-13(19-5)12(15(2,3)4)9-11(10)14(18)17-7-6-16/h8-9H,7H2,1-5H3,(H,17,18)
InChIKeyZDQOYMLNECNUBB-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.55
Rot. Bonds3

About 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide

5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide (PubChem CID 82484656) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide.

Molecular Properties

Compound Name5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
PubChem CID82484656
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
SMILESCOc1cc(C)c(C(=O)NCC#N)cc1C(C)(C)C
InChIInChI=1S/C15H20N2O2/c1-10-8-13(19-5)12(15(2,3)4)9-11(10)14(18)17-7-6-16/h8-9H,7H2,1-5H3,(H,17,18)
InChIKeyZDQOYMLNECNUBB-UHFFFAOYSA-N
XLogP2.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-5-tert-butyl-4-methoxy-2-methylbenzamide
CID 110761838
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-3-methoxypropan-1-one
CID 82053745
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-2-(ethylamino)ethanone
CID 94978957
4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
CID 82478635
4,5-ditert-butyl-N-ethyl-2-methoxybenzamide
CID 155787502
N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
CID 82472071
(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
CID 82302729
4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
CID 96662662
5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile
CID 98017001
2-(5-tert-butyl-4-methoxy-2-methylphenyl)acetamide
CID 82496629
N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 82475079

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide?
The IUPAC name of 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide (CID 82484656) is 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide.
What is the SMILES notation for 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide?
The canonical SMILES for 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide is COc1cc(C)c(C(=O)NCC#N)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide?
The InChIKey is ZDQOYMLNECNUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-8-13(19-5)12(15(2,3)4)9-11(10)14(18)17-7-6-16/h8-9H,7H2,1-5H3,(H,17,18).
What are the key properties of 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide?
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide has a molecular weight of 260.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide is sourced from PubChem (CID 82484656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).