2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid

C14H22N4O3 — CID 79321926

IUPAC2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NCCCN1CCNCC1
InChIInChI=1S/C14H22N4O3/c19-13(20)11-18-8-1-3-12(18)14(21)16-4-2-7-17-9-5-15-6-10-17/h1,3,8,15H,2,4-7,9-11H2,(H,16,21)(H,19,20)
InChIKeyQYZPNSSGESRAFD-UHFFFAOYSA-N
MW294.35 g/mol
LogP-0.40
Rot. Bonds7

About 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid

2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid (PubChem CID 79321926) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid
PubChem CID79321926
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NCCCN1CCNCC1
InChIInChI=1S/C14H22N4O3/c19-13(20)11-18-8-1-3-12(18)14(21)16-4-2-7-17-9-5-15-6-10-17/h1,3,8,15H,2,4-7,9-11H2,(H,16,21)(H,19,20)
InChIKeyQYZPNSSGESRAFD-UHFFFAOYSA-N
XLogP-0.40
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid (CID 79321926) is 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)NCCCN1CCNCC1.
What is the InChIKey of 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid?
The InChIKey is QYZPNSSGESRAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c19-13(20)11-18-8-1-3-12(18)14(21)16-4-2-7-17-9-5-15-6-10-17/h1,3,8,15H,2,4-7,9-11H2,(H,16,21)(H,19,20).
What are the key properties of 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid?
2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid has a molecular weight of 294.35 g/mol, XLogP of -0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79321926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).