1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H28N2O4 — CID 161142287

IUPAC1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCNCC1
InChIInChI=1S/C9H10O4.C8H18N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-10-7-4-9-5-8-10/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-8H2,1H3
InChIKeyUNPJMJCMJGSHEI-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.74
Rot. Bonds5

About 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 161142287) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID161142287
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCNCC1
InChIInChI=1S/C9H10O4.C8H18N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-10-7-4-9-5-8-10/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-8H2,1H3
InChIKeyUNPJMJCMJGSHEI-UHFFFAOYSA-N
XLogP1.74
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 161142287) is 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCNCC1.
What is the InChIKey of 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is UNPJMJCMJGSHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C8H18N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-10-7-4-9-5-8-10/h2-4H,5H2,1H3,(H,10,11)(H,12,13);9H,2-8H2,1H3.
What are the key properties of 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 161142287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).