2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile

C19H28N6O — CID 134079968

IUPAC2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC1NNC(C)C1C(N)C(=O)N1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C19H28N6O/c1-13-17(14(2)23-22-13)18(21)19(26)25-9-7-24(8-10-25)12-16-6-4-3-5-15(16)11-20/h3-6,13-14,17-18,22-23H,7-10,12,21H2,1-2H3
InChIKeyCLECFZNDHNIRTJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP0.03
Rot. Bonds4

About 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile

2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 134079968) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID134079968
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC1NNC(C)C1C(N)C(=O)N1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C19H28N6O/c1-13-17(14(2)23-22-13)18(21)19(26)25-9-7-24(8-10-25)12-16-6-4-3-5-15(16)11-20/h3-6,13-14,17-18,22-23H,7-10,12,21H2,1-2H3
InChIKeyCLECFZNDHNIRTJ-UHFFFAOYSA-N
XLogP0.03
TPSA97.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile (CID 134079968) is 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile is CC1NNC(C)C1C(N)C(=O)N1CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is CLECFZNDHNIRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-13-17(14(2)23-22-13)18(21)19(26)25-9-7-24(8-10-25)12-16-6-4-3-5-15(16)11-20/h3-6,13-14,17-18,22-23H,7-10,12,21H2,1-2H3.
What are the key properties of 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile?
2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 356.47 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-amino-2-(3,5-dimethylpyrazolidin-4-yl)acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 134079968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).