4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid

C10H20N4O3 — CID 83019521

IUPAC4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid
SMILESCN1CCN(NC(=O)NCCCC(=O)O)CC1
InChIInChI=1S/C10H20N4O3/c1-13-5-7-14(8-6-13)12-10(17)11-4-2-3-9(15)16/h2-8H2,1H3,(H,15,16)(H2,11,12,17)
InChIKeyOKKNWAHHQPHMAC-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.69
Rot. Bonds5

About 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid

4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid (PubChem CID 83019521) has the molecular formula C10H20N4O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid
PubChem CID83019521
Molecular FormulaC10H20N4O3
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC Name4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid
SMILESCN1CCN(NC(=O)NCCCC(=O)O)CC1
InChIInChI=1S/C10H20N4O3/c1-13-5-7-14(8-6-13)12-10(17)11-4-2-3-9(15)16/h2-8H2,1H3,(H,15,16)(H2,11,12,17)
InChIKeyOKKNWAHHQPHMAC-UHFFFAOYSA-N
XLogP-0.69
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid (CID 83019521) is 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid is CN1CCN(NC(=O)NCCCC(=O)O)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid?
The InChIKey is OKKNWAHHQPHMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O3/c1-13-5-7-14(8-6-13)12-10(17)11-4-2-3-9(15)16/h2-8H2,1H3,(H,15,16)(H2,11,12,17).
What are the key properties of 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid?
4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid has a molecular weight of 244.29 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 83019521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).