1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid

C18H27NO5 — CID 2865674

IUPAC1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid
SMILESCCc1ccccc1OCCCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO.C2H2O4/c1-2-15-9-3-4-10-16(15)18-14-8-7-13-17-11-5-6-12-17;3-1(4)2(5)6/h3-4,9-10H,2,5-8,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyQPDDLYRSPSXPGD-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.66
Rot. Bonds7

About 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid

1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid (PubChem CID 2865674) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid
PubChem CID2865674
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid
SMILESCCc1ccccc1OCCCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO.C2H2O4/c1-2-15-9-3-4-10-16(15)18-14-8-7-13-17-11-5-6-12-17;3-1(4)2(5)6/h3-4,9-10H,2,5-8,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyQPDDLYRSPSXPGD-UHFFFAOYSA-N
XLogP2.66
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.66
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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Related Compounds

4-{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}morpholine oxalate
CID 2923755
1-[2-(4-Methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847975
1-[4-(2,5-Dimethylphenoxy)butyl]piperidine oxalate
CID 2848306
4-[2-(2,6-Dimethylphenoxy)ethyl]morpholine oxalate
CID 2848544
1-[3-(2-Isopropylphenoxy)propyl]pyrrolidine oxalate
CID 2865694
1-[2-(4-Bromo-2-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2923008
1-[4-(2,6-Dimethylphenoxy)butyl]piperazine oxalate
CID 2943979
1-{[2-(2-Methylphenoxy)ethyl]amino}-2-propanol ethanedioate (salt)
CID 2977842
o-Tolyloxy-acetic acid 1-methyl-piperidin-4-yl ester
CID 2947870
1-[4-(4-Methoxyphenoxy)butyl]-4-methylpiperidine;oxalic acid
CID 24761392
1-[4-(4-Tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid
CID 24792257
1-[4-(4-Isopropylphenoxy)butyl]piperidine
CID 24792262

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid (CID 2865674) is 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid is CCc1ccccc1OCCCCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid?
The InChIKey is QPDDLYRSPSXPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO.C2H2O4/c1-2-15-9-3-4-10-16(15)18-14-8-7-13-17-11-5-6-12-17;3-1(4)2(5)6/h3-4,9-10H,2,5-8,11-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid?
1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid has a molecular weight of 337.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylphenoxy)butyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2865674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).