1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid

C17H25NO6 — CID 23724197

IUPAC1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C2H2O4/c1-17-14-7-8-15(18-2)13(11-14)12-16-9-5-3-4-6-10-16;3-1(4)2(5)6/h7-8,11H,3-6,9-10,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHXRYYRXHXCNNSI-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.24
Rot. Bonds4

About 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid

1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid (PubChem CID 23724197) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid
PubChem CID23724197
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C2H2O4/c1-17-14-7-8-15(18-2)13(11-14)12-16-9-5-3-4-6-10-16;3-1(4)2(5)6/h7-8,11H,3-6,9-10,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHXRYYRXHXCNNSI-UHFFFAOYSA-N
XLogP2.24
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine
CID 23724294
(3-Methoxy-benzyl)-(2-methoxy-benzyl)-amine
CID 23724326
2-[(Dimethylamino)methyl]-4-methoxyphenyl dimethylcarbamate hydrochloride
CID 2912029
(1-(2,5-Dimethoxybenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 663226
N-benzyl-3-(4-methoxyphenoxy)-N-methyl-1-propanamine oxalate
CID 2934737
7-Ethyl-4-[[(2-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one;oxalic acid
CID 16317868
(2-Methoxy-benzyl)-(4-methyl-benzyl)-amine
CID 17367870
4-Benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724293
(3,5-Dimethoxy-benzyl)-(2,5-dimethoxy-benzyl)-amine
CID 24746839
1-[[4-[(4-Methoxyphenoxy)methyl]phenyl]methyl]piperidine;oxalic acid
CID 44284772
Oxalic acid;1-[[4-[(4-propoxyphenoxy)methyl]phenyl]methyl]piperidine
CID 44285049
2-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948556

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid (CID 23724197) is 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid is COc1ccc(OC)c(CN2CCCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid?
The InChIKey is HXRYYRXHXCNNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C2H2O4/c1-17-14-7-8-15(18-2)13(11-14)12-16-9-5-3-4-6-10-16;3-1(4)2(5)6/h7-8,11H,3-6,9-10,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid?
1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid has a molecular weight of 339.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]azepane;oxalic acid is sourced from PubChem (CID 23724197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).