N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid

C22H30N2O6 — CID 646444

IUPACN'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
SMILESCOc1ccc(CN(CCN(C)C)Cc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O2.C2H2O4/c1-21(2)12-13-22(15-17-8-6-5-7-9-17)16-18-10-11-19(23-3)14-20(18)24-4;3-1(4)2(5)6/h5-11,14H,12-13,15-16H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyKJQXUPBGDUFOMF-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.42
Rot. Bonds9

About N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid

N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid (PubChem CID 646444) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
PubChem CID646444
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC NameN'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
SMILESCOc1ccc(CN(CCN(C)C)Cc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O2.C2H2O4/c1-21(2)12-13-22(15-17-8-6-5-7-9-17)16-18-10-11-19(23-3)14-20(18)24-4;3-1(4)2(5)6/h5-11,14H,12-13,15-16H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyKJQXUPBGDUFOMF-UHFFFAOYSA-N
XLogP2.42
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid?
The IUPAC name of N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid (CID 646444) is N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid?
The canonical SMILES for N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid is COc1ccc(CN(CCN(C)C)Cc2ccccc2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid?
The InChIKey is KJQXUPBGDUFOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.C2H2O4/c1-21(2)12-13-22(15-17-8-6-5-7-9-17)16-18-10-11-19(23-3)14-20(18)24-4;3-1(4)2(5)6/h5-11,14H,12-13,15-16H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid?
N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid has a molecular weight of 418.49 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 646444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).