methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate

C16H23NO3 — CID 117095090

IUPACmethyl 3-[4-(azepan-4-yloxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC2CCCNCC2)cc1
InChIInChI=1S/C16H23NO3/c1-19-16(18)9-6-13-4-7-15(8-5-13)20-14-3-2-11-17-12-10-14/h4-5,7-8,14,17H,2-3,6,9-12H2,1H3
InChIKeyAEJQJDAUCCUHPF-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.31
Rot. Bonds5

About methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate

methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate (PubChem CID 117095090) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(azepan-4-yloxy)phenyl]propanoate
PubChem CID117095090
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-[4-(azepan-4-yloxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC2CCCNCC2)cc1
InChIInChI=1S/C16H23NO3/c1-19-16(18)9-6-13-4-7-15(8-5-13)20-14-3-2-11-17-12-10-14/h4-5,7-8,14,17H,2-3,6,9-12H2,1H3
InChIKeyAEJQJDAUCCUHPF-UHFFFAOYSA-N
XLogP2.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate (CID 117095090) is methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate is COC(=O)CCc1ccc(OC2CCCNCC2)cc1.
What is the InChIKey of methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate?
The InChIKey is AEJQJDAUCCUHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-16(18)9-6-13-4-7-15(8-5-13)20-14-3-2-11-17-12-10-14/h4-5,7-8,14,17H,2-3,6,9-12H2,1H3.
What are the key properties of methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate?
methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate is sourced from PubChem (CID 117095090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).