3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile

C20H28N4O — CID 95289850

IUPAC3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C20H28N4O/c1-16-6-7-17(2)24(16)13-10-22-8-11-23(12-9-22)20(25)19-5-3-4-18(14-19)15-21/h3-5,14,16-17H,6-13H2,1-2H3/t16-,17+
InChIKeyIXLSVDHWGLQLOT-CALCHBBNSA-N
MW340.47 g/mol
LogP2.19
Rot. Bonds4

About 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile

3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 95289850) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
PubChem CID95289850
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C20H28N4O/c1-16-6-7-17(2)24(16)13-10-22-8-11-23(12-9-22)20(25)19-5-3-4-18(14-19)15-21/h3-5,14,16-17H,6-13H2,1-2H3/t16-,17+
InChIKeyIXLSVDHWGLQLOT-CALCHBBNSA-N
XLogP2.19
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697
3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 94822438
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
N-butan-2-yl-2-[4-(3-cyanobenzoyl)piperazin-1-yl]acetamide
CID 134043760

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile (CID 95289850) is 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile is C[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is IXLSVDHWGLQLOT-CALCHBBNSA-N. The full InChI is InChI=1S/C20H28N4O/c1-16-6-7-17(2)24(16)13-10-22-8-11-23(12-9-22)20(25)19-5-3-4-18(14-19)15-21/h3-5,14,16-17H,6-13H2,1-2H3/t16-,17+.
What are the key properties of 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 340.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 95289850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).