N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid

C28H31NO8 — CID 155532834

IUPACN-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
SMILESCOc1ccccc1OCCNCC1CCOC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIInChI=1S/C26H29NO4.C2H2O4/c1-28-24-14-8-9-15-25(24)29-19-17-27-20-23-16-18-30-26(31-23,21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,27H,16-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyDUDUHEUIHQZNCV-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.53
Rot. Bonds9

About N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid

N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid (PubChem CID 155532834) has the molecular formula C28H31NO8 and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
PubChem CID155532834
Molecular FormulaC28H31NO8
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC NameN-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
SMILESCOc1ccccc1OCCNCC1CCOC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIInChI=1S/C26H29NO4.C2H2O4/c1-28-24-14-8-9-15-25(24)29-19-17-27-20-23-16-18-30-26(31-23,21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,27H,16-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyDUDUHEUIHQZNCV-UHFFFAOYSA-N
XLogP3.53
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid?
The IUPAC name of N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid (CID 155532834) is N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid is COc1ccccc1OCCNCC1CCOC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid?
The InChIKey is DUDUHEUIHQZNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4.C2H2O4/c1-28-24-14-8-9-15-25(24)29-19-17-27-20-23-16-18-30-26(31-23,21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,27H,16-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid?
N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid has a molecular weight of 509.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 155532834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).