1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid

C18H27NO6 — CID 2944095

IUPAC1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
SMILESCOc1cccc(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO2.C2H2O4/c1-18-15-8-6-9-16(14-15)19-13-7-12-17-10-4-2-3-5-11-17;3-1(4)2(5)6/h6,8-9,14H,2-5,7,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyRNFZDMXICKQANN-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.50
Rot. Bonds6

About 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid

1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid (PubChem CID 2944095) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
PubChem CID2944095
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
SMILESCOc1cccc(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO2.C2H2O4/c1-18-15-8-6-9-16(14-15)19-13-7-12-17-10-4-2-3-5-11-17;3-1(4)2(5)6/h6,8-9,14H,2-5,7,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyRNFZDMXICKQANN-UHFFFAOYSA-N
XLogP2.50
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.50
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-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264
oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
CID 2949977
3-(3-methoxyphenoxy)-N-(2-piperidin-1-ylethyl)propanamide
CID 153319158
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
1-[3-(3-methoxyphenoxy)propyl]piperidin-4-amine
CID 28802855
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid?
The IUPAC name of 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid (CID 2944095) is 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid.
What is the SMILES notation for 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid?
The canonical SMILES for 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid is COc1cccc(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid?
The InChIKey is RNFZDMXICKQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C2H2O4/c1-18-15-8-6-9-16(14-15)19-13-7-12-17-10-4-2-3-5-11-17;3-1(4)2(5)6/h6,8-9,14H,2-5,7,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid?
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid has a molecular weight of 353.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid is sourced from PubChem (CID 2944095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).