N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid

C22H29NO5 — CID 70688414

IUPACN-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid
SMILESCN(CCOCCCc1ccccc1)CCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO.C2H2O4/c1-21(15-14-20-11-6-3-7-12-20)16-18-22-17-8-13-19-9-4-2-5-10-19;3-1(4)2(5)6/h2-7,9-12H,8,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyFCOBTRSOPGLUSI-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.97
Rot. Bonds10

About N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid

N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid (PubChem CID 70688414) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid.

Molecular Properties

Compound NameN-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid
PubChem CID70688414
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC NameN-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid
SMILESCN(CCOCCCc1ccccc1)CCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO.C2H2O4/c1-21(15-14-20-11-6-3-7-12-20)16-18-22-17-8-13-19-9-4-2-5-10-19;3-1(4)2(5)6/h2-7,9-12H,8,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyFCOBTRSOPGLUSI-UHFFFAOYSA-N
XLogP2.97
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid?
The IUPAC name of N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid (CID 70688414) is N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid.
What is the SMILES notation for N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid?
The canonical SMILES for N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid is CN(CCOCCCc1ccccc1)CCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid?
The InChIKey is FCOBTRSOPGLUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO.C2H2O4/c1-21(15-14-20-11-6-3-7-12-20)16-18-22-17-8-13-19-9-4-2-5-10-19;3-1(4)2(5)6/h2-7,9-12H,8,13-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid?
N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid has a molecular weight of 387.48 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid is sourced from PubChem (CID 70688414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).