4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one

C14H21N3O2 — CID 63595240

IUPAC4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1CCCOc1cccc(N)c1
InChIInChI=1S/C14H21N3O2/c1-11-14(18)16-6-8-17(11)7-3-9-19-13-5-2-4-12(15)10-13/h2,4-5,10-11H,3,6-9,15H2,1H3,(H,16,18)
InChIKeyZFAFMHSESNDLKK-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.86
Rot. Bonds5

About 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one

4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one (PubChem CID 63595240) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one
PubChem CID63595240
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1CCCOc1cccc(N)c1
InChIInChI=1S/C14H21N3O2/c1-11-14(18)16-6-8-17(11)7-3-9-19-13-5-2-4-12(15)10-13/h2,4-5,10-11H,3,6-9,15H2,1H3,(H,16,18)
InChIKeyZFAFMHSESNDLKK-UHFFFAOYSA-N
XLogP0.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopropyl)-3-methylpiperazin-2-one
CID 63594919
N-(3-aminophenyl)-2-(2-methyl-3-oxopiperazin-1-yl)acetamide
CID 63596455
4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one
CID 63596462
1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194843
1-[3-(3-aminophenoxy)propyl]pyrrolidin-2-one
CID 43365688
3-[3-(2,6-dimethylmorpholin-4-yl)propoxy]aniline
CID 43365509
1-[3-(3-aminophenoxy)propyl]-3-bromopyridin-2-one
CID 82147667
3-[3-(3-aminophenoxy)propyl]-1,3-oxazolidin-2-one
CID 43365793
[1-[3-(3-aminophenoxy)propyl]piperidin-2-yl]methanol
CID 61406719
1-[3-(3-aminophenoxy)propyl]-3-methylimidazol-2-one
CID 80579175
4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
CID 63595757
3-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]aniline
CID 82364127

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one (CID 63595240) is 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1CCCOc1cccc(N)c1.
What is the InChIKey of 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one?
The InChIKey is ZFAFMHSESNDLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-14(18)16-6-8-17(11)7-3-9-19-13-5-2-4-12(15)10-13/h2,4-5,10-11H,3,6-9,15H2,1H3,(H,16,18).
What are the key properties of 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one?
4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63595240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).