4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol

C16H21N3O — CID 165353670

IUPAC4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol
SMILESCc1cc([C@@H]2CNCCN2)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C16H21N3O/c1-11-9-15(16-10-17-7-8-18-16)12(2)19(11)13-3-5-14(20)6-4-13/h3-6,9,16-18,20H,7-8,10H2,1-2H3/t16-/m0/s1
InChIKeyGDFPXGWYHJRUEK-INIZCTEOSA-N
MW271.36 g/mol
LogP2.03
Rot. Bonds2

About 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol

4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol (PubChem CID 165353670) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol
PubChem CID165353670
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol
SMILESCc1cc([C@@H]2CNCCN2)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C16H21N3O/c1-11-9-15(16-10-17-7-8-18-16)12(2)19(11)13-3-5-14(20)6-4-13/h3-6,9,16-18,20H,7-8,10H2,1-2H3/t16-/m0/s1
InChIKeyGDFPXGWYHJRUEK-INIZCTEOSA-N
XLogP2.03
TPSA49.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol?
The IUPAC name of 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol (CID 165353670) is 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol.
What is the SMILES notation for 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol?
The canonical SMILES for 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol is Cc1cc([C@@H]2CNCCN2)c(C)n1-c1ccc(O)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol?
The InChIKey is GDFPXGWYHJRUEK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-9-15(16-10-17-7-8-18-16)12(2)19(11)13-3-5-14(20)6-4-13/h3-6,9,16-18,20H,7-8,10H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol?
4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol has a molecular weight of 271.36 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[(2R)-piperazin-2-yl]pyrrol-1-yl]phenol is sourced from PubChem (CID 165353670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).