1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid

C22H33NO7 — CID 2944725

IUPAC1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid
SMILESC=CCc1ccc(OCCOCCN2CCCCCC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H31NO3.C2H2O4/c1-3-8-18-9-10-19(20(17-18)22-2)24-16-15-23-14-13-21-11-6-4-5-7-12-21;3-1(4)2(5)6/h3,9-10,17H,1,4-8,11-16H2,2H3;(H,3,4)(H,5,6)
InChIKeyZTHJDCFUSOZWEX-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.85
Rot. Bonds10

About 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid

1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid (PubChem CID 2944725) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid
PubChem CID2944725
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid
SMILESC=CCc1ccc(OCCOCCN2CCCCCC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H31NO3.C2H2O4/c1-3-8-18-9-10-19(20(17-18)22-2)24-16-15-23-14-13-21-11-6-4-5-7-12-21;3-1(4)2(5)6/h3,9-10,17H,1,4-8,11-16H2,2H3;(H,3,4)(H,5,6)
InChIKeyZTHJDCFUSOZWEX-UHFFFAOYSA-N
XLogP2.85
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 16614115
2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
CID 2935417
1-benzyl-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperazine
CID 2977166
(3S)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-methylpiperidine
CID 2182848
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole
CID 2199939
(3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine
CID 7413062
3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid
CID 44667573
2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885599
(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 162516150
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
(2R,6R)-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888280

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid?
The IUPAC name of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid (CID 2944725) is 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid is C=CCc1ccc(OCCOCCN2CCCCCC2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid?
The InChIKey is ZTHJDCFUSOZWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3.C2H2O4/c1-3-8-18-9-10-19(20(17-18)22-2)24-16-15-23-14-13-21-11-6-4-5-7-12-21;3-1(4)2(5)6/h3,9-10,17H,1,4-8,11-16H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid?
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid has a molecular weight of 423.51 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid is sourced from PubChem (CID 2944725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).