1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid

C19H29NO5 — CID 2848306

IUPAC1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid
SMILESCc1ccc(C)c(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO.C2H2O4/c1-15-8-9-16(2)17(14-15)19-13-7-6-12-18-10-4-3-5-11-18;3-1(4)2(5)6/h8-9,14H,3-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVAWFXTMOXVPNLB-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.10
Rot. Bonds6

About 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid

1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid (PubChem CID 2848306) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid
PubChem CID2848306
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid
SMILESCc1ccc(C)c(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO.C2H2O4/c1-15-8-9-16(2)17(14-15)19-13-7-6-12-18-10-4-3-5-11-18;3-1(4)2(5)6/h8-9,14H,3-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVAWFXTMOXVPNLB-UHFFFAOYSA-N
XLogP3.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.10
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'}

Analyze 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 831616
4-{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}morpholine oxalate
CID 2923755
7-Ethyl-4-(morpholin-4-ylmethyl)chromen-2-one
CID 2121918
4-[2-(2,6-Dimethylphenoxy)ethyl]morpholine oxalate
CID 2848544
1-[3-(2-Isopropylphenoxy)propyl]pyrrolidine oxalate
CID 2865694
1-[4-(2,3,6-Trimethylphenoxy)butyl]piperazine oxalate
CID 2924188
1-[3-(1-Naphthyloxy)propyl]azepane oxalate
CID 2934595
1-[4-(2,6-Dimethylphenoxy)butyl]piperazine oxalate
CID 2943979
4-Methylphenyl 6-(1-piperazinyl)hexyl ether
CID 23723896
Oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine
CID 23724294
o-Tolyloxy-acetic acid 1-methyl-piperidin-4-yl ester
CID 2947870
4-[5-(4-Allyl-2-methoxyphenoxy)pentyl]morpholine
CID 3244531

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid?
The IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid (CID 2848306) is 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid?
The canonical SMILES for 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid is Cc1ccc(C)c(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid?
The InChIKey is VAWFXTMOXVPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C2H2O4/c1-15-8-9-16(2)17(14-15)19-13-7-6-12-18-10-4-3-5-11-18;3-1(4)2(5)6/h8-9,14H,3-7,10-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid?
1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid has a molecular weight of 351.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid is sourced from PubChem (CID 2848306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).