2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C16H28N4O2 — CID 75515586

IUPAC2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)CN2CCC(CO)C2)CC1
InChIInChI=1S/C16H28N4O2/c1-13(2)15(9-17)19-5-7-20(8-6-19)16(22)11-18-4-3-14(10-18)12-21/h13-15,21H,3-8,10-12H2,1-2H3
InChIKeyYNCZWEZSEQKQRX-UHFFFAOYSA-N
MW308.43 g/mol
LogP-0.01
Rot. Bonds5

About 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 75515586) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID75515586
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)CN2CCC(CO)C2)CC1
InChIInChI=1S/C16H28N4O2/c1-13(2)15(9-17)19-5-7-20(8-6-19)16(22)11-18-4-3-14(10-18)12-21/h13-15,21H,3-8,10-12H2,1-2H3
InChIKeyYNCZWEZSEQKQRX-UHFFFAOYSA-N
XLogP-0.01
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75470809
(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97123258
(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 97125253
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 75444793
(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 100903636
(2R)-3-methyl-2-[4-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
CID 97082468
(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile
CID 99108556
N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 98850108
(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 94825235
3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile
CID 86787303
1-(4-acetylpiperazin-1-yl)-2-[3-(aminomethyl)pyrrolidin-1-yl]ethanone
CID 62063064
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 75515586) is 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)C(C#N)N1CCN(C(=O)CN2CCC(CO)C2)CC1.
What is the InChIKey of 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is YNCZWEZSEQKQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-13(2)15(9-17)19-5-7-20(8-6-19)16(22)11-18-4-3-14(10-18)12-21/h13-15,21H,3-8,10-12H2,1-2H3.
What are the key properties of 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 308.43 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 75515586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).