4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one

C12H17N3O2 — CID 63595757

IUPAC4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1cc(N)ccc1O
InChIInChI=1S/C12H17N3O2/c1-8-12(17)14-4-5-15(8)7-9-6-10(13)2-3-11(9)16/h2-3,6,8,16H,4-5,7,13H2,1H3,(H,14,17)
InChIKeyXSZCRRVTGDPBCT-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.29
Rot. Bonds2

About 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one

4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 63595757) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
PubChem CID63595757
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1cc(N)ccc1O
InChIInChI=1S/C12H17N3O2/c1-8-12(17)14-4-5-15(8)7-9-6-10(13)2-3-11(9)16/h2-3,6,8,16H,4-5,7,13H2,1H3,(H,14,17)
InChIKeyXSZCRRVTGDPBCT-UHFFFAOYSA-N
XLogP0.29
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one (CID 63595757) is 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1Cc1cc(N)ccc1O.
What is the InChIKey of 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is XSZCRRVTGDPBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-12(17)14-4-5-15(8)7-9-6-10(13)2-3-11(9)16/h2-3,6,8,16H,4-5,7,13H2,1H3,(H,14,17).
What are the key properties of 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one?
4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63595757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).