1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid

C19H29NO6 — CID 2943962

IUPAC1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid
SMILESCc1ccccc1OCCOCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO2.C2H2O4/c1-16-8-4-5-9-17(16)20-15-14-19-13-12-18-10-6-2-3-7-11-18;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQCIFBIOONBUODO-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.42
Rot. Bonds7

About 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid

1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid (PubChem CID 2943962) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid
PubChem CID2943962
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid
SMILESCc1ccccc1OCCOCCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO2.C2H2O4/c1-16-8-4-5-9-17(16)20-15-14-19-13-12-18-10-6-2-3-7-11-18;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQCIFBIOONBUODO-UHFFFAOYSA-N
XLogP2.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-Ethylphenoxy)ethyl]azepane hydrochloride
CID 71526742
4-{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}morpholine oxalate
CID 2923755
Ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate
CID 15578608
1-[2-(4-Methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847975
1-[4-(2,5-Dimethylphenoxy)butyl]piperidine oxalate
CID 2848306
4-[2-(2,6-Dimethylphenoxy)ethyl]morpholine oxalate
CID 2848544
1-[3-(2-Isopropylphenoxy)propyl]pyrrolidine oxalate
CID 2865694
1-[3-(1-Naphthyloxy)propyl]azepane oxalate
CID 2934595
N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine oxalate
CID 2934712
1-{[2-(2-Biphenylyloxy)ethyl]amino}-2-propanol ethanedioate (salt)
CID 2977357
1-{[2-(2-Methylphenoxy)ethyl]amino}-2-propanol ethanedioate (salt)
CID 2977842
o-Tolyloxy-acetic acid 1-methyl-piperidin-4-yl ester
CID 2947870

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid?
The IUPAC name of 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid (CID 2943962) is 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid is Cc1ccccc1OCCOCCN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid?
The InChIKey is QCIFBIOONBUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C2H2O4/c1-16-8-4-5-9-17(16)20-15-14-19-13-12-18-10-6-2-3-7-11-18;3-1(4)2(5)6/h4-5,8-9H,2-3,6-7,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid?
1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid has a molecular weight of 367.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azepane;oxalic acid is sourced from PubChem (CID 2943962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).