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

C28H31NO8 — CID 155563001

IUPACN-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
SMILESCOc1ccccc1OCCNC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIInChI=1S/C26H29NO4.C2H2O4/c1-28-23-14-8-9-15-24(23)29-17-16-27-18-22-19-30-26(31-22)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-1(4)2(5)6/h2-15,22,25-27H,16-19H2,1H3;(H,3,4)(H,5,6)/t22-,26-;/m0./s1
InChIKeyOWCHNBFFLPYCAL-QHTHEMFPSA-N
MW509.56 g/mol
LogP3.39
Rot. Bonds10

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

N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid (PubChem CID 155563001) has the molecular formula C28H31NO8 and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
PubChem CID155563001
Molecular FormulaC28H31NO8
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC NameN-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
SMILESCOc1ccccc1OCCNC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIInChI=1S/C26H29NO4.C2H2O4/c1-28-23-14-8-9-15-24(23)29-17-16-27-18-22-19-30-26(31-22)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-1(4)2(5)6/h2-15,22,25-27H,16-19H2,1H3;(H,3,4)(H,5,6)/t22-,26-;/m0./s1
InChIKeyOWCHNBFFLPYCAL-QHTHEMFPSA-N
XLogP3.39
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.39
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'}

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

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Related Compounds

2-[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]ethanamine;oxalic acid
CID 155555858
N-[(4-chlorocyclohexyl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 106123587
N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
CID 11037922
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
CID 134157330
oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol
CID 56946682
2-(2-methoxyphenoxy)-N-(2-pyridin-2-yloxyethyl)ethanamine;oxalic acid
CID 21321292
2-(2-methoxyphenoxy)-N-(oxiran-2-ylmethyl)acetamide
CID 102548369
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113099759
oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine
CID 25133238
1-benzhydryl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 41328052
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate
CID 103492017

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid?
The IUPAC name of N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid (CID 155563001) is N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid is COc1ccccc1OCCNC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O.
What is the InChIKey of N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid?
The InChIKey is OWCHNBFFLPYCAL-QHTHEMFPSA-N. The full InChI is InChI=1S/C26H29NO4.C2H2O4/c1-28-23-14-8-9-15-24(23)29-17-16-27-18-22-19-30-26(31-22)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-1(4)2(5)6/h2-15,22,25-27H,16-19H2,1H3;(H,3,4)(H,5,6)/t22-,26-;/m0./s1.
What are the key properties of N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid?
N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid has a molecular weight of 509.56 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 155563001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).