3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid

C22H29NO7 — CID 2923263

IUPAC3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO3.C2H2O4/c1-22-14-7-12-21-13-15-23-16-17-24-20-11-6-5-10-19(20)18-8-3-2-4-9-18;3-1(4)2(5)6/h2-6,8-11,21H,7,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyUCEMXCPFDYSILT-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.53
Rot. Bonds12

About 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid

3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid (PubChem CID 2923263) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid
PubChem CID2923263
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO3.C2H2O4/c1-22-14-7-12-21-13-15-23-16-17-24-20-11-6-5-10-19(20)18-8-3-2-4-9-18;3-1(4)2(5)6/h2-6,8-11,21H,7,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyUCEMXCPFDYSILT-UHFFFAOYSA-N
XLogP2.53
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid?
The IUPAC name of 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid (CID 2923263) is 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid?
The canonical SMILES for 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid is COCCCNCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid?
The InChIKey is UCEMXCPFDYSILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3.C2H2O4/c1-22-14-7-12-21-13-15-23-16-17-24-20-11-6-5-10-19(20)18-8-3-2-4-9-18;3-1(4)2(5)6/h2-6,8-11,21H,7,12-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid?
3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid has a molecular weight of 419.47 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 2923263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).