1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone

C15H25N3O2 — CID 6489061

IUPAC1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)cn(CC(O)CN2CCNCC2)c1C
InChIInChI=1S/C15H25N3O2/c1-11-8-18(12(2)15(11)13(3)19)10-14(20)9-17-6-4-16-5-7-17/h8,14,16,20H,4-7,9-10H2,1-3H3
InChIKeyXMPPMSGGOHTOEN-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.57
Rot. Bonds5

About 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone

1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone (PubChem CID 6489061) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone
PubChem CID6489061
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)cn(CC(O)CN2CCNCC2)c1C
InChIInChI=1S/C15H25N3O2/c1-11-8-18(12(2)15(11)13(3)19)10-14(20)9-17-6-4-16-5-7-17/h8,14,16,20H,4-7,9-10H2,1-3H3
InChIKeyXMPPMSGGOHTOEN-UHFFFAOYSA-N
XLogP0.57
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone (CID 6489061) is 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C)cn(CC(O)CN2CCNCC2)c1C.
What is the InChIKey of 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XMPPMSGGOHTOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11-8-18(12(2)15(11)13(3)19)10-14(20)9-17-6-4-16-5-7-17/h8,14,16,20H,4-7,9-10H2,1-3H3.
What are the key properties of 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone?
1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone has a molecular weight of 279.38 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxy-3-piperazin-1-ylpropyl)-2,4-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 6489061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).