[4-(3-methylazepan-4-yl)oxyphenyl] butanoate

C17H25NO3 — CID 23339270

IUPAC[4-(3-methylazepan-4-yl)oxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(OC2CCCNCC2C)cc1
InChIInChI=1S/C17H25NO3/c1-3-5-17(19)21-15-9-7-14(8-10-15)20-16-6-4-11-18-12-13(16)2/h7-10,13,16,18H,3-6,11-12H2,1-2H3
InChIKeyRTVSGAZRZRMRPC-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.16
Rot. Bonds5

About [4-(3-methylazepan-4-yl)oxyphenyl] butanoate

[4-(3-methylazepan-4-yl)oxyphenyl] butanoate (PubChem CID 23339270) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [4-(3-methylazepan-4-yl)oxyphenyl] butanoate.

Molecular Properties

Compound Name[4-(3-methylazepan-4-yl)oxyphenyl] butanoate
PubChem CID23339270
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[4-(3-methylazepan-4-yl)oxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(OC2CCCNCC2C)cc1
InChIInChI=1S/C17H25NO3/c1-3-5-17(19)21-15-9-7-14(8-10-15)20-16-6-4-11-18-12-13(16)2/h7-10,13,16,18H,3-6,11-12H2,1-2H3
InChIKeyRTVSGAZRZRMRPC-UHFFFAOYSA-N
XLogP3.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate
CID 23339175
(4-piperazin-1-ylphenyl) butanoate
CID 123824502
3-(4-propoxyphenoxy)piperidine
CID 53409332
7-(3-methylazepan-4-yl)oxy-2-phenylchromen-4-one
CID 21287485
phenyl butanoate
CID 20354
[4-(4-ethylcyclohexyl)phenyl] butanoate
CID 172759625
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate
CID 70203770
phenyl butanoate;zirconium
CID 175596905
methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate
CID 117095090
(3-fluoropiperidin-4-yl) butanoate
CID 174445737
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylazepan-4-yl)oxyphenyl] butanoate?
The IUPAC name of [4-(3-methylazepan-4-yl)oxyphenyl] butanoate (CID 23339270) is [4-(3-methylazepan-4-yl)oxyphenyl] butanoate.
What is the SMILES notation for [4-(3-methylazepan-4-yl)oxyphenyl] butanoate?
The canonical SMILES for [4-(3-methylazepan-4-yl)oxyphenyl] butanoate is CCCC(=O)Oc1ccc(OC2CCCNCC2C)cc1.
What is the InChIKey of [4-(3-methylazepan-4-yl)oxyphenyl] butanoate?
The InChIKey is RTVSGAZRZRMRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-5-17(19)21-15-9-7-14(8-10-15)20-16-6-4-11-18-12-13(16)2/h7-10,13,16,18H,3-6,11-12H2,1-2H3.
What are the key properties of [4-(3-methylazepan-4-yl)oxyphenyl] butanoate?
[4-(3-methylazepan-4-yl)oxyphenyl] butanoate has a molecular weight of 291.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylazepan-4-yl)oxyphenyl] butanoate is sourced from PubChem (CID 23339270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).