N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride

C21H32Cl3N3O2 — CID 69276295

IUPACN-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride
SMILESCN(C)CC(=O)NCCNCCOc1ccccc1Cc1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C21H29N3O2.3ClH/c1-24(2)17-21(25)23-13-12-22-14-15-26-20-11-7-6-10-19(20)16-18-8-4-3-5-9-18;;;/h3-11,22H,12-17H2,1-2H3,(H,23,25);3*1H
InChIKeyMDEHCPWAKMNFGB-UHFFFAOYSA-N
MW464.87 g/mol
LogP3.19
Rot. Bonds11

About N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride

N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride (PubChem CID 69276295) has the molecular formula C21H32Cl3N3O2 and a molecular weight of 464.87 g/mol. Its IUPAC name is N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride.

Molecular Properties

Compound NameN-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride
PubChem CID69276295
Molecular FormulaC21H32Cl3N3O2
Molecular Weight464.87 g/mol
Exact Mass463.16
IUPAC NameN-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride
SMILESCN(C)CC(=O)NCCNCCOc1ccccc1Cc1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C21H29N3O2.3ClH/c1-24(2)17-21(25)23-13-12-22-14-15-26-20-11-7-6-10-19(20)16-18-8-4-3-5-9-18;;;/h3-11,22H,12-17H2,1-2H3,(H,23,25);3*1H
InChIKeyMDEHCPWAKMNFGB-UHFFFAOYSA-N
XLogP3.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-benzylphenoxy)ethyl]-N-[2-(dimethylamino)ethyl]ethane-1,2-diamine
CID 69276301
N-[2-(2-benzylphenoxy)ethyl]octadecanamide
CID 17384423
2-[2-[2-(2-benzylphenoxy)ethylamino]ethoxy]ethanol
CID 2231870
2-(2-benzylphenoxy)-N-methylethanamine
CID 12660328
2-(2-benzylphenoxy)-N-(3-ethoxypropyl)acetamide
CID 78760776
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
2-[[2-(2-benzylphenoxy)acetyl]-methylamino]acetamide
CID 56813072
N-[2-(2-benzylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 2225987
2-[[2-(2-benzylphenoxy)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 8960885
4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
CID 20987384
2-(2-benzylphenoxy)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 29466113

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride?
The IUPAC name of N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride (CID 69276295) is N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride.
What is the SMILES notation for N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride?
The canonical SMILES for N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride is CN(C)CC(=O)NCCNCCOc1ccccc1Cc1ccccc1.Cl.Cl.Cl.
What is the InChIKey of N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride?
The InChIKey is MDEHCPWAKMNFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.3ClH/c1-24(2)17-21(25)23-13-12-22-14-15-26-20-11-7-6-10-19(20)16-18-8-4-3-5-9-18;;;/h3-11,22H,12-17H2,1-2H3,(H,23,25);3*1H.
What are the key properties of N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride?
N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride has a molecular weight of 464.87 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-benzylphenoxy)ethylamino]ethyl]-2-(dimethylamino)acetamide;trihydrochloride is sourced from PubChem (CID 69276295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).