3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid

C13H25N5O3 — CID 83018169

IUPAC3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCN1CCN(NC(=O)N2CCN(CCC(=O)O)CC2)CC1
InChIInChI=1S/C13H25N5O3/c1-15-4-10-18(11-5-15)14-13(21)17-8-6-16(7-9-17)3-2-12(19)20/h2-11H2,1H3,(H,14,21)(H,19,20)
InChIKeyHCILXXRSPDALES-UHFFFAOYSA-N
MW299.38 g/mol
LogP-1.05
Rot. Bonds4

About 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid

3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 83018169) has the molecular formula C13H25N5O3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid
PubChem CID83018169
Molecular FormulaC13H25N5O3
Molecular Weight299.38 g/mol
Exact Mass299.20
IUPAC Name3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCN1CCN(NC(=O)N2CCN(CCC(=O)O)CC2)CC1
InChIInChI=1S/C13H25N5O3/c1-15-4-10-18(11-5-15)14-13(21)17-8-6-16(7-9-17)3-2-12(19)20/h2-11H2,1H3,(H,14,21)(H,19,20)
InChIKeyHCILXXRSPDALES-UHFFFAOYSA-N
XLogP-1.05
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid (CID 83018169) is 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid is CN1CCN(NC(=O)N2CCN(CCC(=O)O)CC2)CC1.
What is the InChIKey of 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is HCILXXRSPDALES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O3/c1-15-4-10-18(11-5-15)14-13(21)17-8-6-16(7-9-17)3-2-12(19)20/h2-11H2,1H3,(H,14,21)(H,19,20).
What are the key properties of 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid?
3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 299.38 g/mol, XLogP of -1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 83018169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).