3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid

C22H29NO7 — CID 110194005

IUPAC3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid
SMILESCN(CCCOC(c1ccccc1)c1ccccc1)CC(O)CO.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO3.C2H2O4/c1-21(15-19(23)16-22)13-8-14-24-20(17-9-4-2-5-10-17)18-11-6-3-7-12-18;3-1(4)2(5)6/h2-7,9-12,19-20,22-23H,8,13-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyICHFSTBSSVTKMS-UHFFFAOYSA-N
MW419.47 g/mol
LogP1.62
Rot. Bonds10

About 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid

3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid (PubChem CID 110194005) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid.

Molecular Properties

Compound Name3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid
PubChem CID110194005
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid
SMILESCN(CCCOC(c1ccccc1)c1ccccc1)CC(O)CO.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO3.C2H2O4/c1-21(15-19(23)16-22)13-8-14-24-20(17-9-4-2-5-10-17)18-11-6-3-7-12-18;3-1(4)2(5)6/h2-7,9-12,19-20,22-23H,8,13-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyICHFSTBSSVTKMS-UHFFFAOYSA-N
XLogP1.62
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.62
H-Bond Donors ≤ 54
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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Related Compounds

1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol
CID 110194014
1-[methyl(3-phenoxypropyl)amino]butan-2-ol
CID 142108769
2-benzhydryloxy-N,N-dimethylethanamine;perchloric acid
CID 71349931
3-[2-(2-ethylphenoxy)ethyl-methylamino]propane-1,2-diol
CID 46986793
2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol
CID 158709757
ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
CID 55648671
2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid
CID 19933775
3-[3-(dimethylamino)propyl-methylamino]propane-1,2-diol
CID 22058011
3-[3-methoxypropyl(methyl)amino]-2-phenylpropanehydrazide
CID 64566055
4-[(S)-2-(dimethylamino)ethoxy-phenylmethyl]phenol
CID 99923178
N-(2-benzhydryloxyethyl)-N-methylmethanesulfonamide
CID 75501883
(2R)-3-[3-hydroxypropyl(methyl)amino]-1,1-diphenylpropan-2-ol
CID 129396199

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid?
The IUPAC name of 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid (CID 110194005) is 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid.
What is the SMILES notation for 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid?
The canonical SMILES for 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid is CN(CCCOC(c1ccccc1)c1ccccc1)CC(O)CO.O=C(O)C(=O)O.
What is the InChIKey of 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid?
The InChIKey is ICHFSTBSSVTKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3.C2H2O4/c1-21(15-19(23)16-22)13-8-14-24-20(17-9-4-2-5-10-17)18-11-6-3-7-12-18;3-1(4)2(5)6/h2-7,9-12,19-20,22-23H,8,13-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid?
3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid has a molecular weight of 419.47 g/mol, XLogP of 1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid is sourced from PubChem (CID 110194005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).