3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

C14H21N5O — CID 129336485

IUPAC3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCCN1CCN(C(=O)C(C)(C)C#N)C[C@@H]1c1ncc[nH]1
InChIInChI=1S/C14H21N5O/c1-4-18-7-8-19(13(20)14(2,3)10-15)9-11(18)12-16-5-6-17-12/h5-6,11H,4,7-9H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyQRMKSGRIQVPIDU-LLVKDONJSA-N
MW275.36 g/mol
LogP1.16
Rot. Bonds3

About 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 129336485) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
PubChem CID129336485
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCCN1CCN(C(=O)C(C)(C)C#N)C[C@@H]1c1ncc[nH]1
InChIInChI=1S/C14H21N5O/c1-4-18-7-8-19(13(20)14(2,3)10-15)9-11(18)12-16-5-6-17-12/h5-6,11H,4,7-9H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyQRMKSGRIQVPIDU-LLVKDONJSA-N
XLogP1.16
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 129336485) is 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is CCN1CCN(C(=O)C(C)(C)C#N)C[C@@H]1c1ncc[nH]1.
What is the InChIKey of 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is QRMKSGRIQVPIDU-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N5O/c1-4-18-7-8-19(13(20)14(2,3)10-15)9-11(18)12-16-5-6-17-12/h5-6,11H,4,7-9H2,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 275.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 129336485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).