N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide

C12H20N4O — CID 54967539

IUPACN-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide
SMILESN#CCCNC(=O)CNC1CCN2CCCC12
InChIInChI=1S/C12H20N4O/c13-5-2-6-14-12(17)9-15-10-4-8-16-7-1-3-11(10)16/h10-11,15H,1-4,6-9H2,(H,14,17)
InChIKeyKJGHILMUPOHKGN-UHFFFAOYSA-N
MW236.32 g/mol
LogP-0.16
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide

N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide (PubChem CID 54967539) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide
PubChem CID54967539
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide
SMILESN#CCCNC(=O)CNC1CCN2CCCC12
InChIInChI=1S/C12H20N4O/c13-5-2-6-14-12(17)9-15-10-4-8-16-7-1-3-11(10)16/h10-11,15H,1-4,6-9H2,(H,14,17)
InChIKeyKJGHILMUPOHKGN-UHFFFAOYSA-N
XLogP-0.16
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide (CID 54967539) is N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide is N#CCCNC(=O)CNC1CCN2CCCC12.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide?
The InChIKey is KJGHILMUPOHKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c13-5-2-6-14-12(17)9-15-10-4-8-16-7-1-3-11(10)16/h10-11,15H,1-4,6-9H2,(H,14,17).
What are the key properties of N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide?
N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide has a molecular weight of 236.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)acetamide is sourced from PubChem (CID 54967539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).