2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride

C17H26ClNO4 — CID 120953603

IUPAC2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride
SMILESCOc1ccccc1OCCN1CCCC(CC(=O)O)CC1.Cl
InChIInChI=1S/C17H25NO4.ClH/c1-21-15-6-2-3-7-16(15)22-12-11-18-9-4-5-14(8-10-18)13-17(19)20;/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,19,20);1H
InChIKeyFDWWOWGIJCROEW-UHFFFAOYSA-N
MW343.85 g/mol
LogP3.07
Rot. Bonds7

About 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride

2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride (PubChem CID 120953603) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride
PubChem CID120953603
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Name2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride
SMILESCOc1ccccc1OCCN1CCCC(CC(=O)O)CC1.Cl
InChIInChI=1S/C17H25NO4.ClH/c1-21-15-6-2-3-7-16(15)22-12-11-18-9-4-5-14(8-10-18)13-17(19)20;/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,19,20);1H
InChIKeyFDWWOWGIJCROEW-UHFFFAOYSA-N
XLogP3.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953649
1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-amine;hydrochloride
CID 119910302
[1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915924
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
[1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-yl]methanamine
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2-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-3-yl]acetic acid
CID 62689445
2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
CID 2977850
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20990461
4-(2-bromoethoxy)-1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 82684444
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride (CID 120953603) is 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride is COc1ccccc1OCCN1CCCC(CC(=O)O)CC1.Cl.
What is the InChIKey of 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride?
The InChIKey is FDWWOWGIJCROEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4.ClH/c1-21-15-6-2-3-7-16(15)22-12-11-18-9-4-5-14(8-10-18)13-17(19)20;/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,19,20);1H.
What are the key properties of 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride?
2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride has a molecular weight of 343.85 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 120953603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).