1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid

C28H33NO8 — CID 110194018

IUPAC1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid
SMILESCOc1ccc(OCC(O)CNCCCOC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H31NO4.C2H2O4/c1-29-24-13-15-25(16-14-24)31-20-23(28)19-27-17-8-18-30-26(21-9-4-2-5-10-21)22-11-6-3-7-12-22;3-1(4)2(5)6/h2-7,9-16,23,26-28H,8,17-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyKJMUAEBISSRAII-UHFFFAOYSA-N
MW511.57 g/mol
LogP3.38
Rot. Bonds13

About 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid

1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid (PubChem CID 110194018) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid
PubChem CID110194018
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Name1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid
SMILESCOc1ccc(OCC(O)CNCCCOC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H31NO4.C2H2O4/c1-29-24-13-15-25(16-14-24)31-20-23(28)19-27-17-8-18-30-26(21-9-4-2-5-10-21)22-11-6-3-7-12-22;3-1(4)2(5)6/h2-7,9-16,23,26-28H,8,17-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyKJMUAEBISSRAII-UHFFFAOYSA-N
XLogP3.38
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.38
H-Bond Donors ≤ 54
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

1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 110194017
1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol
CID 11604503
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
N-(2-benzhydryloxyethyl)-2-phenoxyethanamine;oxalic acid
CID 155529314
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
1-(2-methoxyethoxy)-3-(3-phenoxypropylamino)propan-2-ol
CID 106989841
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
4-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]butan-2-ol
CID 64913738
methyl 2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]acetate
CID 60904602
1-(2-benzhydryloxyethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 110193984
3-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl 2-phenoxyacetate
CID 67677147
1-[2-(2-hydroxyethoxy)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60633049

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid?
The IUPAC name of 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid (CID 110194018) is 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid?
The canonical SMILES for 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid is COc1ccc(OCC(O)CNCCCOC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid?
The InChIKey is KJMUAEBISSRAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4.C2H2O4/c1-29-24-13-15-25(16-14-24)31-20-23(28)19-27-17-8-18-30-26(21-9-4-2-5-10-21)22-11-6-3-7-12-22;3-1(4)2(5)6/h2-7,9-16,23,26-28H,8,17-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid?
1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid has a molecular weight of 511.57 g/mol, XLogP of 3.38, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid is sourced from PubChem (CID 110194018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).