N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide

C12H21N3O2 — CID 62989015

IUPACN-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide
SMILESCC1CN(CC(=O)N(C)CCC#N)CCCO1
InChIInChI=1S/C12H21N3O2/c1-11-9-15(7-4-8-17-11)10-12(16)14(2)6-3-5-13/h11H,3-4,6-10H2,1-2H3
InChIKeyJNSDFCKWZGXUJW-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.47
Rot. Bonds4

About N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide

N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide (PubChem CID 62989015) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide
PubChem CID62989015
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide
SMILESCC1CN(CC(=O)N(C)CCC#N)CCCO1
InChIInChI=1S/C12H21N3O2/c1-11-9-15(7-4-8-17-11)10-12(16)14(2)6-3-5-13/h11H,3-4,6-10H2,1-2H3
InChIKeyJNSDFCKWZGXUJW-UHFFFAOYSA-N
XLogP0.47
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 43214011
N-(2-cyanoethyl)-2-(3,4-dimethylpiperidin-1-yl)-N-methylacetamide
CID 115873414
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975233
3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
CID 94906828
N-(2-cyanoethyl)-2-(3-methoxypiperidin-1-yl)-N-methylacetamide
CID 113231239
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032762
N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide
CID 61419019
N-(2-cyanoethyl)-N-methyl-2-thiomorpholin-4-ylacetamide
CID 43288869
N-(2-cyanoethyl)-N-methyl-2-(3-propoxypiperidin-1-yl)acetamide
CID 54985060
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140475
N-(2-cyanoethyl)-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-methylacetamide
CID 56501336
N-(2-cyanoethyl)-2-(4,4-diethylpiperidin-1-yl)-N-methylacetamide
CID 63160697

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide (CID 62989015) is N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide is CC1CN(CC(=O)N(C)CCC#N)CCCO1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide?
The InChIKey is JNSDFCKWZGXUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-11-9-15(7-4-8-17-11)10-12(16)14(2)6-3-5-13/h11H,3-4,6-10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide?
N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide has a molecular weight of 239.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide is sourced from PubChem (CID 62989015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).