2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid

C29H33NO8 — CID 155555858

IUPAC2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid
SMILESCOc1ccccc1OCCNCC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIInChI=1S/C27H31NO4.C2H2O4/c1-29-24-14-8-9-15-25(24)30-19-18-28-17-16-23-20-31-27(32-23)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,26-28H,16-20H2,1H3;(H,3,4)(H,5,6)/t23-,27-;/m0./s1
InChIKeyJLDHKWRQWBBSLH-QAVRJCAVSA-N
MW523.58 g/mol
LogP3.78
Rot. Bonds11

About 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid

2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid (PubChem CID 155555858) has the molecular formula C29H33NO8 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid
PubChem CID155555858
Molecular FormulaC29H33NO8
Molecular Weight523.58 g/mol
Exact Mass523.22
IUPAC Name2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid
SMILESCOc1ccccc1OCCNCC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIInChI=1S/C27H31NO4.C2H2O4/c1-29-24-14-8-9-15-25(24)30-19-18-28-17-16-23-20-31-27(32-23)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,26-28H,16-20H2,1H3;(H,3,4)(H,5,6)/t23-,27-;/m0./s1
InChIKeyJLDHKWRQWBBSLH-QAVRJCAVSA-N
XLogP3.78
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.78
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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Related Compounds

N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 10363912
N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine
CID 46882085
N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 49796085
N-[(5,5-diphenyloxolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 56946473
oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol
CID 56946682
N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]-2-[2-(methoxymethoxy)phenoxy]ethanamine
CID 137639125
2-(2,2-diphenyl-1,3-dioxolan-4-yl)-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid
CID 155526628
N-[(2,2-diphenyl-1,3-dioxan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 155532834
CID 2922391
CID 2922391
[4-(2-Biphenylyloxy)butyl](2-methoxyethyl)amine oxalate
CID 2922798
N-{2-[2-(2-biphenylyloxy)ethoxy]ethyl}-3-methoxy-1-propanamine oxalate
CID 2923263
1-({3-[2-(Benzyloxy)phenoxy]propyl}amino)-2-propanol ethanedioate (salt)
CID 2976856

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid?
The IUPAC name of 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid (CID 155555858) is 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid?
The canonical SMILES for 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid is COc1ccccc1OCCNCC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid?
The InChIKey is JLDHKWRQWBBSLH-QAVRJCAVSA-N. The full InChI is InChI=1S/C27H31NO4.C2H2O4/c1-29-24-14-8-9-15-25(24)30-19-18-28-17-16-23-20-31-27(32-23)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,26-28H,16-20H2,1H3;(H,3,4)(H,5,6)/t23-,27-;/m0./s1.
What are the key properties of 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid?
2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid has a molecular weight of 523.58 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid is sourced from PubChem (CID 155555858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).