4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate

C15H22N2O3 — CID 28942731

IUPAC4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate
SMILESCOc1cccc(N2CC[NH+](CCCC(=O)[O-])CC2)c1
InChIInChI=1S/C15H22N2O3/c1-20-14-5-2-4-13(12-14)17-10-8-16(9-11-17)7-3-6-15(18)19/h2,4-5,12H,3,6-11H2,1H3,(H,18,19)
InChIKeyWRCXKDHBZDMZCN-UHFFFAOYSA-N
MW278.35 g/mol
LogP-1.07
Rot. Bonds6

About 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate

4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate (PubChem CID 28942731) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate
PubChem CID28942731
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate
SMILESCOc1cccc(N2CC[NH+](CCCC(=O)[O-])CC2)c1
InChIInChI=1S/C15H22N2O3/c1-20-14-5-2-4-13(12-14)17-10-8-16(9-11-17)7-3-6-15(18)19/h2,4-5,12H,3,6-11H2,1H3,(H,18,19)
InChIKeyWRCXKDHBZDMZCN-UHFFFAOYSA-N
XLogP-1.07
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 2698419
N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 2692852
N-(2,6-dichlorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2698435
N-(2-fluoro-4-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592588
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8592234
N'-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8592125
2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
CID 40730276
N-(4-chloro-2-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592500
N-(4-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592568
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8592436
N-(2,3-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592404
[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate
CID 174627257

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate?
The IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate (CID 28942731) is 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate?
The canonical SMILES for 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate is COc1cccc(N2CC[NH+](CCCC(=O)[O-])CC2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate?
The InChIKey is WRCXKDHBZDMZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-14-5-2-4-13(12-14)17-10-8-16(9-11-17)7-3-6-15(18)19/h2,4-5,12H,3,6-11H2,1H3,(H,18,19).
What are the key properties of 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate?
4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate has a molecular weight of 278.35 g/mol, XLogP of -1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate is sourced from PubChem (CID 28942731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).