[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate

C20H30N2O4 — CID 54404063

IUPAC[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCCCOc1cccc(CC2CCCCCN2)c1
InChIInChI=1S/C20H30N2O4/c1-16(23)26-15-20(24)22-11-6-12-25-19-9-5-7-17(14-19)13-18-8-3-2-4-10-21-18/h5,7,9,14,18,21H,2-4,6,8,10-13,15H2,1H3,(H,22,24)
InChIKeyVPKROTNGDJVLAZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.21
Rot. Bonds9

About [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate

[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate (PubChem CID 54404063) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate
PubChem CID54404063
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCCCOc1cccc(CC2CCCCCN2)c1
InChIInChI=1S/C20H30N2O4/c1-16(23)26-15-20(24)22-11-6-12-25-19-9-5-7-17(14-19)13-18-8-3-2-4-10-21-18/h5,7,9,14,18,21H,2-4,6,8,10-13,15H2,1H3,(H,22,24)
InChIKeyVPKROTNGDJVLAZ-UHFFFAOYSA-N
XLogP2.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide
CID 54165649
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
[2-oxo-2-[3-(3-propylphenoxy)propylamino]ethyl] acetate
CID 71072933
[2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride
CID 16640927
N-[3-(azepan-2-ylmethyl)phenyl]acetamide
CID 70141371
N-[2-(3-acetamidophenoxy)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119776242
2-[2-(3-propoxyphenyl)ethyl]piperidine
CID 62497478
(2S)-2-[2-(3-ethylphenoxy)ethyl]piperidine
CID 28749803
N-(piperidin-2-ylmethyl)-3-propoxybenzamide
CID 62919504
N-[3-(4-methylphenoxy)propyl]-2-pyrrolidin-2-ylacetamide
CID 119757273
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
N-(3-cyclohexyloxypropyl)-2-(3-methylphenoxy)acetamide
CID 134029943

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate (CID 54404063) is [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCCCOc1cccc(CC2CCCCCN2)c1.
What is the InChIKey of [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate?
The InChIKey is VPKROTNGDJVLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-16(23)26-15-20(24)22-11-6-12-25-19-9-5-7-17(14-19)13-18-8-3-2-4-10-21-18/h5,7,9,14,18,21H,2-4,6,8,10-13,15H2,1H3,(H,22,24).
What are the key properties of [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate?
[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate has a molecular weight of 362.47 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 54404063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).