4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid

C17H27N3O3 — CID 90245965

IUPAC4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid
SMILESCNC(=O)C1=CC(CN2CCN(CCCC(=O)O)CC2)=CCC1
InChIInChI=1S/C17H27N3O3/c1-18-17(23)15-5-2-4-14(12-15)13-20-10-8-19(9-11-20)7-3-6-16(21)22/h4,12H,2-3,5-11,13H2,1H3,(H,18,23)(H,21,22)
InChIKeyXNQSQYXBGXHOFV-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.86
Rot. Bonds7

About 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid

4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 90245965) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID90245965
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid
SMILESCNC(=O)C1=CC(CN2CCN(CCCC(=O)O)CC2)=CCC1
InChIInChI=1S/C17H27N3O3/c1-18-17(23)15-5-2-4-14(12-15)13-20-10-8-19(9-11-20)7-3-6-16(21)22/h4,12H,2-3,5-11,13H2,1H3,(H,18,23)(H,21,22)
InChIKeyXNQSQYXBGXHOFV-UHFFFAOYSA-N
XLogP0.86
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid (CID 90245965) is 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid is CNC(=O)C1=CC(CN2CCN(CCCC(=O)O)CC2)=CCC1.
What is the InChIKey of 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is XNQSQYXBGXHOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-18-17(23)15-5-2-4-14(12-15)13-20-10-8-19(9-11-20)7-3-6-16(21)22/h4,12H,2-3,5-11,13H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 321.42 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(methylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 90245965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).