4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one

C13H19N3O — CID 63596462

IUPAC4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1CCc1ccc(N)cc1
InChIInChI=1S/C13H19N3O/c1-10-13(17)15-7-9-16(10)8-6-11-2-4-12(14)5-3-11/h2-5,10H,6-9,14H2,1H3,(H,15,17)
InChIKeyNSWBDHSHXDKFAG-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.63
Rot. Bonds3

About 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one

4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one (PubChem CID 63596462) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one
PubChem CID63596462
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1CCc1ccc(N)cc1
InChIInChI=1S/C13H19N3O/c1-10-13(17)15-7-9-16(10)8-6-11-2-4-12(14)5-3-11/h2-5,10H,6-9,14H2,1H3,(H,15,17)
InChIKeyNSWBDHSHXDKFAG-UHFFFAOYSA-N
XLogP0.63
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminopropyl)-3-methylpiperazin-2-one
CID 63594919
4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one
CID 63595240
4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
CID 63595757
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839
4-[[4-(4-chlorophenyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 74239154
4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one
CID 63595398
4-[4-(2-aminoethyl)phenyl]sulfonyl-3-methylpiperazin-2-one
CID 63606437
4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione
CID 66069831
4-(2-methyl-3-oxopiperazin-1-yl)butanoic acid
CID 63606812
4-[(4-cyclohexylphenyl)methyl]-3-methylpiperazin-2-one
CID 166367359
4-[(2-amino-6-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 63597180
4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one
CID 79964822

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one (CID 63596462) is 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one?
The InChIKey is NSWBDHSHXDKFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-13(17)15-7-9-16(10)8-6-11-2-4-12(14)5-3-11/h2-5,10H,6-9,14H2,1H3,(H,15,17).
What are the key properties of 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one?
4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one has a molecular weight of 233.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63596462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).