[4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate

C19H29NO3 — CID 23339175

IUPAC[4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(OC2CCCN(C)CC2C)cc1
InChIInChI=1S/C19H29NO3/c1-4-5-8-19(21)23-17-11-9-16(10-12-17)22-18-7-6-13-20(3)14-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3
InChIKeyCUWCQSJXLJVBTP-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.89
Rot. Bonds6

About [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate

[4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate (PubChem CID 23339175) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate.

Molecular Properties

Compound Name[4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate
PubChem CID23339175
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name[4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(OC2CCCN(C)CC2C)cc1
InChIInChI=1S/C19H29NO3/c1-4-5-8-19(21)23-17-11-9-16(10-12-17)22-18-7-6-13-20(3)14-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3
InChIKeyCUWCQSJXLJVBTP-UHFFFAOYSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenoxy)-1,3-dimethylazepane
CID 23339374
4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane
CID 23339165
[4-(3-methylazepan-4-yl)oxyphenyl] butanoate
CID 23339270
4-pentanoyloxybenzoic acid
CID 22756882
(4-chlorophenyl) pentanoate
CID 532709
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
CID 142653936
bis[(3R)-1-methylpiperidin-3-yl] pentanedioate
CID 6363199
[6-(4-ethylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500683
4-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117444593
[4-(3-oxopyrrolidin-1-yl)phenyl] pentanoate
CID 70331616
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate?
The IUPAC name of [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate (CID 23339175) is [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate.
What is the SMILES notation for [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate?
The canonical SMILES for [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate is CCCCC(=O)Oc1ccc(OC2CCCN(C)CC2C)cc1.
What is the InChIKey of [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate?
The InChIKey is CUWCQSJXLJVBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-5-8-19(21)23-17-11-9-16(10-12-17)22-18-7-6-13-20(3)14-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3.
What are the key properties of [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate?
[4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate has a molecular weight of 319.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dimethylazepan-4-yl)oxyphenyl] pentanoate is sourced from PubChem (CID 23339175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).