1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid

C21H27NO5 — CID 2934595

IUPAC1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(OCCCN3CCCCCC3)cccc2c1
InChIInChI=1S/C19H25NO.C2H2O4/c1-2-6-14-20(13-5-1)15-8-16-21-19-12-7-10-17-9-3-4-11-18(17)19;3-1(4)2(5)6/h3-4,7,9-12H,1-2,5-6,8,13-16H2;(H,3,4)(H,5,6)
InChIKeySZERGILESCSXLP-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.64
Rot. Bonds5

About 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid

1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid (PubChem CID 2934595) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid.

Molecular Properties

Compound Name1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid
PubChem CID2934595
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(OCCCN3CCCCCC3)cccc2c1
InChIInChI=1S/C19H25NO.C2H2O4/c1-2-6-14-20(13-5-1)15-8-16-21-19-12-7-10-17-9-3-4-11-18(17)19;3-1(4)2(5)6/h3-4,7,9-12H,1-2,5-6,8,13-16H2;(H,3,4)(H,5,6)
InChIKeySZERGILESCSXLP-UHFFFAOYSA-N
XLogP3.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid?
The IUPAC name of 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid (CID 2934595) is 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid.
What is the SMILES notation for 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid?
The canonical SMILES for 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid is O=C(O)C(=O)O.c1ccc2c(OCCCN3CCCCCC3)cccc2c1.
What is the InChIKey of 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid?
The InChIKey is SZERGILESCSXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO.C2H2O4/c1-2-6-14-20(13-5-1)15-8-16-21-19-12-7-10-17-9-3-4-11-18(17)19;3-1(4)2(5)6/h3-4,7,9-12H,1-2,5-6,8,13-16H2;(H,3,4)(H,5,6).
What are the key properties of 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid?
1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid has a molecular weight of 373.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-1-yloxypropyl)azepane;oxalic acid is sourced from PubChem (CID 2934595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).