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

C13H19N3O2 — CID 63602866

IUPAC4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc(O)c(N)c1
InChIInChI=1S/C13H19N3O2/c1-2-11-13(18)15-5-6-16(11)8-9-3-4-12(17)10(14)7-9/h3-4,7,11,17H,2,5-6,8,14H2,1H3,(H,15,18)
InChIKeyQMPPINOEQPRKPR-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.68
Rot. Bonds3

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

4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one (PubChem CID 63602866) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
PubChem CID63602866
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc(O)c(N)c1
InChIInChI=1S/C13H19N3O2/c1-2-11-13(18)15-5-6-16(11)8-9-3-4-12(17)10(14)7-9/h3-4,7,11,17H,2,5-6,8,14H2,1H3,(H,15,18)
InChIKeyQMPPINOEQPRKPR-UHFFFAOYSA-N
XLogP0.68
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-amino-4-methoxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63601447
4-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63888466
methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 124545764
4-[2-(2-aminophenyl)-2-hydroxyethyl]-3-ethylpiperazin-2-one
CID 63600937
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
4-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 118755171
5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 63601224
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2996935
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63602887
N-ethyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 56887750
4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361460

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one (CID 63602866) is 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1Cc1ccc(O)c(N)c1.
What is the InChIKey of 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one?
The InChIKey is QMPPINOEQPRKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-11-13(18)15-5-6-16(11)8-9-3-4-12(17)10(14)7-9/h3-4,7,11,17H,2,5-6,8,14H2,1H3,(H,15,18).
What are the key properties of 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one?
4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 63602866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).