N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide

C21H30N2O2 — CID 4041116

IUPACN-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide
SMILESCN(CCC#N)C(=O)CC(Cc1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C21H30N2O2/c1-21(2)16-18(10-13-25-21)19(14-17-8-5-4-6-9-17)15-20(24)23(3)12-7-11-22/h4-6,8-9,18-19H,7,10,12-16H2,1-3H3
InChIKeyFYTDBGAILXKZQZ-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.81
Rot. Bonds7

About N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide

N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide (PubChem CID 4041116) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide
PubChem CID4041116
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide
SMILESCN(CCC#N)C(=O)CC(Cc1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C21H30N2O2/c1-21(2)16-18(10-13-25-21)19(14-17-8-5-4-6-9-17)15-20(24)23(3)12-7-11-22/h4-6,8-9,18-19H,7,10,12-16H2,1-3H3
InChIKeyFYTDBGAILXKZQZ-UHFFFAOYSA-N
XLogP3.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide 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
2-(4-benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(2-cyanoethyl)-N-methylacetamide
CID 3341411
Ethyl 1-(3-phenylbutanoyl)piperidine-4-carboxylate
CID 2914925
N-Methyl-N-[(oxan-4-YL)methyl]-4-phenylbutanamide
CID 91914992
4-(3-Phenylbutanoyl)morpholine
CID 2914262
1-[3-(2-Methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 118741002
1-[4-[(3-Fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one
CID 124053248
N-Cyclopropyl-N-[9-(3-phenylpropanoyl)-1-oxa-9-azaspiro[5.5]undecan-4-YL]acetamide
CID 91909251
1-{1-Oxa-9-azaspiro[5.5]undecan-9-YL}-2-phenylethan-1-one
CID 110203870
N-Cyclopropyl-N-[9-(4-phenylbutanoyl)-1-oxa-9-azaspiro[5.5]undecan-4-YL]acetamide
CID 91909249
1-{4-Methoxy-1-oxa-9-azaspiro[5.5]undecan-9-YL}-4-phenylbutan-1-one
CID 91917962

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide (CID 4041116) is N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide is CN(CCC#N)C(=O)CC(Cc1ccccc1)C1CCOC(C)(C)C1.
What is the InChIKey of N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide?
The InChIKey is FYTDBGAILXKZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-21(2)16-18(10-13-25-21)19(14-17-8-5-4-6-9-17)15-20(24)23(3)12-7-11-22/h4-6,8-9,18-19H,7,10,12-16H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide?
N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide has a molecular weight of 342.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(2,2-dimethyloxan-4-yl)-N-methyl-4-phenylbutanamide is sourced from PubChem (CID 4041116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).