2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile

C12H21N3O — CID 65254440

IUPAC2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile
SMILESCC(C)(C#N)CCCNC1CCC(=O)NC1
InChIInChI=1S/C12H21N3O/c1-12(2,9-13)6-3-7-14-10-4-5-11(16)15-8-10/h10,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyNQPDKXGOZYSOHC-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.18
Rot. Bonds5

About 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile

2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile (PubChem CID 65254440) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile
PubChem CID65254440
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile
SMILESCC(C)(C#N)CCCNC1CCC(=O)NC1
InChIInChI=1S/C12H21N3O/c1-12(2,9-13)6-3-7-14-10-4-5-11(16)15-8-10/h10,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyNQPDKXGOZYSOHC-UHFFFAOYSA-N
XLogP1.18
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile (CID 65254440) is 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile is CC(C)(C#N)CCCNC1CCC(=O)NC1.
What is the InChIKey of 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile?
The InChIKey is NQPDKXGOZYSOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-12(2,9-13)6-3-7-14-10-4-5-11(16)15-8-10/h10,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile?
2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile has a molecular weight of 223.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(6-oxopiperidin-3-yl)amino]pentanenitrile is sourced from PubChem (CID 65254440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).