2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide

C20H28N2O2 — CID 3341411

IUPAC2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CC1(Cc2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C20H28N2O2/c1-19(2)16-20(10-13-24-19,14-17-8-5-4-6-9-17)15-18(23)22(3)12-7-11-21/h4-6,8-9H,7,10,12-16H2,1-3H3
InChIKeyXREQCJVSPSAAIS-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide

2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 3341411) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID3341411
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CC1(Cc2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C20H28N2O2/c1-19(2)16-20(10-13-24-19,14-17-8-5-4-6-9-17)15-18(23)22(3)12-7-11-21/h4-6,8-9H,7,10,12-16H2,1-3H3
InChIKeyXREQCJVSPSAAIS-UHFFFAOYSA-N
XLogP3.57
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutanoyl]pyrrolidine
CID 3795985
3-(2,2-dimethyloxan-4-yl)-3-phenyl-N,N-dipropylpropanamide
CID 2957681
N-(2-cyanoethyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-methyl-4-phenylbutanamide
CID 4041116
1-tert-Butyl 3-ethyl 3-benzylpiperidine-1,3-dicarboxylate
CID 19696502
2-(2-Isopropyl-4-p-tolyl-tetrahydro-pyran-4-yl)-1-pyrrolidin-1-yl-ethanone
CID 4681504
1-{4-Methoxy-1-oxa-9-azaspiro[5.5]undecan-9-YL}-4-phenylbutan-1-one
CID 91917962
2-(2,2-Dimethyl-4-phenyloxan-4-yl)-1-piperidin-1-ylethanone
CID 2835266
4-[(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)acetyl]morpholine
CID 3138606
1-{4-Methoxy-1-oxa-9-azaspiro[5.5]undecan-9-YL}-3-phenylpropan-1-one
CID 91907694
1-{4-Methoxy-1-oxa-9-azaspiro[5.5]undecan-9-YL}-2-phenylethan-1-one
CID 91917949
(4-Methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)(1-phenylcyclopropyl)methanone
CID 91917979
1-{4-Ethoxy-1-oxa-9-azaspiro[5.5]undecan-9-YL}-2-phenylethan-1-one
CID 124072284

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide (CID 3341411) is 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CC1(Cc2ccccc2)CCOC(C)(C)C1.
What is the InChIKey of 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is XREQCJVSPSAAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-19(2)16-20(10-13-24-19,14-17-8-5-4-6-9-17)15-18(23)22(3)12-7-11-21/h4-6,8-9H,7,10,12-16H2,1-3H3.
What are the key properties of 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide?
2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 328.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 3341411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).