oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane

C18H27NO7 — CID 23724185

IUPACoxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
SMILESCOc1cc(CN2CCCCCC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO3.C2H2O4/c1-18-14-10-13(11-15(19-2)16(14)20-3)12-17-8-6-4-5-7-9-17;3-1(4)2(5)6/h10-11H,4-9,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHJUFIAAZMGQBDH-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.24
Rot. Bonds5

About oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane

oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane (PubChem CID 23724185) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
PubChem CID23724185
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Nameoxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
SMILESCOc1cc(CN2CCCCCC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO3.C2H2O4/c1-18-14-10-13(11-15(19-2)16(14)20-3)12-17-8-6-4-5-7-9-17;3-1(4)2(5)6/h10-11H,4-9,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHJUFIAAZMGQBDH-UHFFFAOYSA-N
XLogP2.24
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 2903448
1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366145
1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476486
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602273
oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 90481320
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42567289
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 2903568
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane?
The IUPAC name of oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane (CID 23724185) is oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane.
What is the SMILES notation for oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane?
The canonical SMILES for oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane is COc1cc(CN2CCCCCC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane?
The InChIKey is HJUFIAAZMGQBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.C2H2O4/c1-18-14-10-13(11-15(19-2)16(14)20-3)12-17-8-6-4-5-7-9-17;3-1(4)2(5)6/h10-11H,4-9,12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane?
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane has a molecular weight of 369.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane is sourced from PubChem (CID 23724185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).