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

C20H25ClN2O4 — CID 45109743

IUPACN'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
SMILESCN(C)CCN(Cc1ccccc1)Cc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23ClN2.C2H2O4/c1-20(2)12-13-21(14-16-6-4-3-5-7-16)15-17-8-10-18(19)11-9-17;3-1(4)2(5)6/h3-11H,12-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCMNPRRCHPYMECL-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.06
Rot. Bonds7

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

N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid (PubChem CID 45109743) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
PubChem CID45109743
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC NameN'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
SMILESCN(C)CCN(Cc1ccccc1)Cc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23ClN2.C2H2O4/c1-20(2)12-13-21(14-16-6-4-3-5-7-16)15-17-8-10-18(19)11-9-17;3-1(4)2(5)6/h3-11H,12-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCMNPRRCHPYMECL-UHFFFAOYSA-N
XLogP3.06
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid?
The IUPAC name of N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid (CID 45109743) is N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid?
The canonical SMILES for N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid is CN(C)CCN(Cc1ccccc1)Cc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid?
The InChIKey is CMNPRRCHPYMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2.C2H2O4/c1-20(2)12-13-21(14-16-6-4-3-5-7-16)15-17-8-10-18(19)11-9-17;3-1(4)2(5)6/h3-11H,12-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid?
N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid has a molecular weight of 392.88 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 45109743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).