N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide

C13H21N3O2 — CID 86819189

IUPACN-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide
SMILESCCCN(CC#N)C(=O)C(CC)N1CCCC1=O
InChIInChI=1S/C13H21N3O2/c1-3-8-15(10-7-14)13(18)11(4-2)16-9-5-6-12(16)17/h11H,3-6,8-10H2,1-2H3
InChIKeyJQQQBYKGMCOQJI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.15
Rot. Bonds6

About N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide

N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide (PubChem CID 86819189) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide
PubChem CID86819189
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide
SMILESCCCN(CC#N)C(=O)C(CC)N1CCCC1=O
InChIInChI=1S/C13H21N3O2/c1-3-8-15(10-7-14)13(18)11(4-2)16-9-5-6-12(16)17/h11H,3-6,8-10H2,1-2H3
InChIKeyJQQQBYKGMCOQJI-UHFFFAOYSA-N
XLogP1.15
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide?
The IUPAC name of N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide (CID 86819189) is N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide.
What is the SMILES notation for N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide?
The canonical SMILES for N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide is CCCN(CC#N)C(=O)C(CC)N1CCCC1=O.
What is the InChIKey of N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide?
The InChIKey is JQQQBYKGMCOQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-8-15(10-7-14)13(18)11(4-2)16-9-5-6-12(16)17/h11H,3-6,8-10H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide?
N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide has a molecular weight of 251.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide is sourced from PubChem (CID 86819189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).