1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid

C18H35N3O2 — CID 69076415

IUPAC1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid
SMILESCCCCN1CCN(CCN2CCCC(C(=O)O)C2CC)CC1
InChIInChI=1S/C18H35N3O2/c1-3-5-8-19-10-12-20(13-11-19)14-15-21-9-6-7-16(18(22)23)17(21)4-2/h16-17H,3-15H2,1-2H3,(H,22,23)
InChIKeyTXYZTVMILSRSAE-UHFFFAOYSA-N
MW325.50 g/mol
LogP1.98
Rot. Bonds8

About 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid

1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid (PubChem CID 69076415) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid
PubChem CID69076415
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid
SMILESCCCCN1CCN(CCN2CCCC(C(=O)O)C2CC)CC1
InChIInChI=1S/C18H35N3O2/c1-3-5-8-19-10-12-20(13-11-19)14-15-21-9-6-7-16(18(22)23)17(21)4-2/h16-17H,3-15H2,1-2H3,(H,22,23)
InChIKeyTXYZTVMILSRSAE-UHFFFAOYSA-N
XLogP1.98
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 16189269
CID 16189269
1'-Methyl-[1,4'-bipiperidine]-3-carboxylic acid hydrochloride
CID 9549449
1-(1-Methylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 3162006
1'-Propyl-[1,4'-bipiperidine]-3-carboxylic acid
CID 3156995
1-(1-Methylpiperidin-4-yl)piperidine-3-carboxylic acid chloride
CID 53346802
1-(1-Propylpiperidin-4-yl)piperidine-3-carboxylic acid chloride
CID 53347796
1-(3-Propylnonyl)piperidine-3-carboxylic acid
CID 15670916
2-Propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 20568218
1-(2-Piperidin-1-ylethyl)piperidine-3-carboxylic acid
CID 43385927
1-Butyl-2-ethylpiperidine-3-carboxylic acid
CID 53827431
1-(4-Propyldecyl)piperidine-3-carboxylic acid
CID 57041701
2-[1-(1-Methylpiperidin-4-yl)piperidin-4-yl]acetic acid
CID 58136087

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid (CID 69076415) is 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid is CCCCN1CCN(CCN2CCCC(C(=O)O)C2CC)CC1.
What is the InChIKey of 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid?
The InChIKey is TXYZTVMILSRSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-3-5-8-19-10-12-20(13-11-19)14-15-21-9-6-7-16(18(22)23)17(21)4-2/h16-17H,3-15H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid?
1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid has a molecular weight of 325.50 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylpiperazin-1-yl)ethyl]-2-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 69076415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).