[3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate

C18H27NO3 — CID 174818718

IUPAC[3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C2(OC(=O)C(C)(C)C)CCCCNC2)cc1
InChIInChI=1S/C18H27NO3/c1-17(2,3)16(20)22-18(11-5-6-12-19-13-18)14-7-9-15(21-4)10-8-14/h7-10,19H,5-6,11-13H2,1-4H3
InChIKeyAKRCYBRTOWNPGY-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.25
Rot. Bonds3

About [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate

[3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate (PubChem CID 174818718) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate
PubChem CID174818718
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C2(OC(=O)C(C)(C)C)CCCCNC2)cc1
InChIInChI=1S/C18H27NO3/c1-17(2,3)16(20)22-18(11-5-6-12-19-13-18)14-7-9-15(21-4)10-8-14/h7-10,19H,5-6,11-13H2,1-4H3
InChIKeyAKRCYBRTOWNPGY-UHFFFAOYSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methoxyphenyl)piperidin-4-yl] 2,2-dimethylpropanoate
CID 174809929
[3-(4-chlorophenyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 174662539
(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate
CID 162508404
[4-[4-(aminomethyl)phenyl]piperidin-4-yl] 2,2-dimethylpropanoate
CID 174695662
N-(4-methoxyphenyl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943571
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl] 2,2-dimethylpropanoate
CID 174558419
(3-phenylpiperidin-3-yl) 3-sulfanylpropanoate
CID 168758087
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 82038036
3-hydroxy-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 84727286
3-ethyl-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63140483

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate (CID 174818718) is [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate is COc1ccc(C2(OC(=O)C(C)(C)C)CCCCNC2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is AKRCYBRTOWNPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-17(2,3)16(20)22-18(11-5-6-12-19-13-18)14-7-9-15(21-4)10-8-14/h7-10,19H,5-6,11-13H2,1-4H3.
What are the key properties of [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate?
[3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 305.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174818718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).