2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid

C14H25N3O2 — CID 83041979

IUPAC2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid
SMILESCCCC(C#N)N1CCN(C(CCC)C(=O)O)CC1
InChIInChI=1S/C14H25N3O2/c1-3-5-12(11-15)16-7-9-17(10-8-16)13(6-4-2)14(18)19/h12-13H,3-10H2,1-2H3,(H,18,19)
InChIKeyCASYJMMXIOIOLL-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.55
Rot. Bonds7

About 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid

2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid (PubChem CID 83041979) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid
PubChem CID83041979
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid
SMILESCCCC(C#N)N1CCN(C(CCC)C(=O)O)CC1
InChIInChI=1S/C14H25N3O2/c1-3-5-12(11-15)16-7-9-17(10-8-16)13(6-4-2)14(18)19/h12-13H,3-10H2,1-2H3,(H,18,19)
InChIKeyCASYJMMXIOIOLL-UHFFFAOYSA-N
XLogP1.55
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
CID 83041873
2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 23528355
2-(azepan-1-yl)pentanoic acid
CID 43866463
3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 79623377
2-[4-(1-cyanobutyl)piperazin-1-yl]-N,N-dimethylpropanamide
CID 55201973
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-(3,3-dimethylpyrrolidin-1-yl)pentanoic acid
CID 83048784
2-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pentanenitrile
CID 63341093
2-[4-(1-cyanobutyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 63339834
2-[4-(4-methylpentanoyl)piperazin-1-yl]pentanenitrile
CID 63337433
2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile
CID 63337476
2-(4-methylsulfonylpiperazin-1-yl)pentanenitrile
CID 63341136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid?
The IUPAC name of 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid (CID 83041979) is 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid?
The canonical SMILES for 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid is CCCC(C#N)N1CCN(C(CCC)C(=O)O)CC1.
What is the InChIKey of 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid?
The InChIKey is CASYJMMXIOIOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-3-5-12(11-15)16-7-9-17(10-8-16)13(6-4-2)14(18)19/h12-13H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid?
2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid has a molecular weight of 267.37 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 83041979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).