[2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate

C19H26N2O5 — CID 70295240

IUPAC[2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate
SMILES[H]/N=C1\CCCCC(C(C)OC(C)=O)N1COc1ccccc1OC(C)=O
InChIInChI=1S/C19H26N2O5/c1-13(25-14(2)22)16-8-4-7-11-19(20)21(16)12-24-17-9-5-6-10-18(17)26-15(3)23/h5-6,9-10,13,16,20H,4,7-8,11-12H2,1-3H3/b20-19+
InChIKeyYLPUBHYWSXGKMY-FMQUCBEESA-N
MW362.43 g/mol
LogP3.12
Rot. Bonds6

About [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate

[2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate (PubChem CID 70295240) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate
PubChem CID70295240
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name[2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate
SMILES[H]/N=C1\CCCCC(C(C)OC(C)=O)N1COc1ccccc1OC(C)=O
InChIInChI=1S/C19H26N2O5/c1-13(25-14(2)22)16-8-4-7-11-19(20)21(16)12-24-17-9-5-6-10-18(17)26-15(3)23/h5-6,9-10,13,16,20H,4,7-8,11-12H2,1-3H3/b20-19+
InChIKeyYLPUBHYWSXGKMY-FMQUCBEESA-N
XLogP3.12
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate?
The IUPAC name of [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate (CID 70295240) is [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate.
What is the SMILES notation for [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate?
The canonical SMILES for [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate is [H]/N=C1\CCCCC(C(C)OC(C)=O)N1COc1ccccc1OC(C)=O.
What is the InChIKey of [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate?
The InChIKey is YLPUBHYWSXGKMY-FMQUCBEESA-N. The full InChI is InChI=1S/C19H26N2O5/c1-13(25-14(2)22)16-8-4-7-11-19(20)21(16)12-24-17-9-5-6-10-18(17)26-15(3)23/h5-6,9-10,13,16,20H,4,7-8,11-12H2,1-3H3/b20-19+.
What are the key properties of [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate?
[2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate has a molecular weight of 362.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate is sourced from PubChem (CID 70295240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).