3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate

C29H37NO8 — CID 57350105

IUPAC3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate
SMILESCOc1ccc(CCCNCC(C)C(O)(c2ccccc2)c2ccccc2)cc1OC.O.O=C(O)C(=O)O
InChIInChI=1S/C27H33NO3.C2H2O4.H2O/c1-21(20-28-18-10-11-22-16-17-25(30-2)26(19-22)31-3)27(29,23-12-6-4-7-13-23)24-14-8-5-9-15-24;3-1(4)2(5)6;/h4-9,12-17,19,21,28-29H,10-11,18,20H2,1-3H3;(H,3,4)(H,5,6);1H2
InChIKeyAYENWZBPMKJLOA-UHFFFAOYSA-N
MW527.61 g/mol
LogP3.13
Rot. Bonds11

About 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate

3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate (PubChem CID 57350105) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate
PubChem CID57350105
Molecular FormulaC29H37NO8
Molecular Weight527.61 g/mol
Exact Mass527.25
IUPAC Name3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate
SMILESCOc1ccc(CCCNCC(C)C(O)(c2ccccc2)c2ccccc2)cc1OC.O.O=C(O)C(=O)O
InChIInChI=1S/C27H33NO3.C2H2O4.H2O/c1-21(20-28-18-10-11-22-16-17-25(30-2)26(19-22)31-3)27(29,23-12-6-4-7-13-23)24-14-8-5-9-15-24;3-1(4)2(5)6;/h4-9,12-17,19,21,28-29H,10-11,18,20H2,1-3H3;(H,3,4)(H,5,6);1H2
InChIKeyAYENWZBPMKJLOA-UHFFFAOYSA-N
XLogP3.13
TPSA156.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.13
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

(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
CID 139909933
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid
CID 21434721
2-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-phenylpropanamide
CID 120592359
(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119306736
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide
CID 170220357
N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-phenylpropyl)propanediamide
CID 108949889

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate (CID 57350105) is 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate is COc1ccc(CCCNCC(C)C(O)(c2ccccc2)c2ccccc2)cc1OC.O.O=C(O)C(=O)O.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate?
The InChIKey is AYENWZBPMKJLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3.C2H2O4.H2O/c1-21(20-28-18-10-11-22-16-17-25(30-2)26(19-22)31-3)27(29,23-12-6-4-7-13-23)24-14-8-5-9-15-24;3-1(4)2(5)6;/h4-9,12-17,19,21,28-29H,10-11,18,20H2,1-3H3;(H,3,4)(H,5,6);1H2.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate?
3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate has a molecular weight of 527.61 g/mol, XLogP of 3.13, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate is sourced from PubChem (CID 57350105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).