4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one

C19H30N2O2 — CID 70769632

IUPAC4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1Cc1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C19H30N2O2/c1-14(2)17-18(22)20-11-12-21(17)13-16-7-5-15(6-8-16)9-10-19(3,4)23/h5-8,14,17,23H,9-13H2,1-4H3,(H,20,22)
InChIKeyGOTBDQJJUUNERQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.35
Rot. Bonds6

About 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one

4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one (PubChem CID 70769632) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one
PubChem CID70769632
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1Cc1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C19H30N2O2/c1-14(2)17-18(22)20-11-12-21(17)13-16-7-5-15(6-8-16)9-10-19(3,4)23/h5-8,14,17,23H,9-13H2,1-4H3,(H,20,22)
InChIKeyGOTBDQJJUUNERQ-UHFFFAOYSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one 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 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one (CID 70769632) is 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one is CC(C)C1C(=O)NCCN1Cc1ccc(CCC(C)(C)O)cc1.
What is the InChIKey of 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one?
The InChIKey is GOTBDQJJUUNERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14(2)17-18(22)20-11-12-21(17)13-16-7-5-15(6-8-16)9-10-19(3,4)23/h5-8,14,17,23H,9-13H2,1-4H3,(H,20,22).
What are the key properties of 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one?
4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one has a molecular weight of 318.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 70769632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).