1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid

C23H29NO6 — CID 18986896

IUPAC1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
SMILESCOc1ccc(CCN2CCCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO2.C2H2O4/c1-23-20-10-9-19(11-15-22-13-5-6-14-22)17-21(20)24-16-12-18-7-3-2-4-8-18;3-1(4)2(5)6/h2-4,7-10,17H,5-6,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyKCVJFFPTBQROJN-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.11
Rot. Bonds8

About 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid

1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid (PubChem CID 18986896) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
PubChem CID18986896
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
SMILESCOc1ccc(CCN2CCCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO2.C2H2O4/c1-23-20-10-9-19(11-15-22-13-5-6-14-22)17-21(20)24-16-12-18-7-3-2-4-8-18;3-1(4)2(5)6/h2-4,7-10,17H,5-6,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyKCVJFFPTBQROJN-UHFFFAOYSA-N
XLogP3.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.11
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

Bevantolol
CID 2372
N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine
CID 9841596
4-Methoxy-3-(2-phenylethoxy)-N,N-dipropylbenzeneethanamine hydrochloride (1:1)
CID 9952420
Diphenethylamine, N-methyl-3,3',4,4'-tetramethoxy-, monohydrochloride
CID 6917841
N,N-bis(3,4-dimethoxyphenethyl)-N-methylamine
CID 5714
3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride
CID 18986839
N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
CID 18986856
N-[2-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986926
Methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 13040909
N-[(5,5-diphenyloxolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 56946473
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenyl-2-propen-1-amine
CID 783192
4-[5-(4-Allyl-2-methoxyphenoxy)pentyl]morpholine
CID 3244531

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid (CID 18986896) is 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid is COc1ccc(CCN2CCCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The InChIKey is KCVJFFPTBQROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2.C2H2O4/c1-23-20-10-9-19(11-15-22-13-5-6-14-22)17-21(20)24-16-12-18-7-3-2-4-8-18;3-1(4)2(5)6/h2-4,7-10,17H,5-6,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid has a molecular weight of 415.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 18986896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).