2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile

C13H22N4O — CID 61175138

IUPAC2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile
SMILESCC(C#N)CN1CCCC1C(=O)N1CCNCC1
InChIInChI=1S/C13H22N4O/c1-11(9-14)10-17-6-2-3-12(17)13(18)16-7-4-15-5-8-16/h11-12,15H,2-8,10H2,1H3
InChIKeyLWQQQWMKNPBXLE-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.04
Rot. Bonds3

About 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile

2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile (PubChem CID 61175138) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile
PubChem CID61175138
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile
SMILESCC(C#N)CN1CCCC1C(=O)N1CCNCC1
InChIInChI=1S/C13H22N4O/c1-11(9-14)10-17-6-2-3-12(17)13(18)16-7-4-15-5-8-16/h11-12,15H,2-8,10H2,1H3
InChIKeyLWQQQWMKNPBXLE-UHFFFAOYSA-N
XLogP0.04
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]pentanenitrile
CID 61177820
piperazin-1-yl-[1-(2-propan-2-ylsulfonylethyl)pyrrolidin-2-yl]methanone
CID 106727923
[1-(3-methylbut-2-enyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61176103
N-(2-methylpropyl)-2-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]acetamide
CID 61175724
[1-(3-chloro-2-methylprop-2-enyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 114188867
[1-[3-(dimethylamino)propyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 114525980
2-methyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 61174938
[1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 63192291
[1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 62346739
N,N-dimethyl-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 79154087
N-carbamoyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanamide
CID 61176660
2-methylpropyl 2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 61176281

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile (CID 61175138) is 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile is CC(C#N)CN1CCCC1C(=O)N1CCNCC1.
What is the InChIKey of 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is LWQQQWMKNPBXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11(9-14)10-17-6-2-3-12(17)13(18)16-7-4-15-5-8-16/h11-12,15H,2-8,10H2,1H3.
What are the key properties of 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile?
2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 250.35 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 61175138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).