2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride

C33H46Cl2N2O3 — CID 131720780

IUPAC2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride
SMILESCCN(CC)CCOc1ccc(Cc2ccccc2)cc1.CCc1cccc(CC)c1N(COC)C(=O)CCl.Cl
InChIInChI=1S/C19H25NO.C14H20ClNO2.ClH/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;/h5-13H,3-4,14-16H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;1H
InChIKeyULJGAOQRNUNLLN-UHFFFAOYSA-N
MW589.65 g/mol
LogP7.41
Rot. Bonds14

About 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride

2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride (PubChem CID 131720780) has the molecular formula C33H46Cl2N2O3 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride
PubChem CID131720780
Molecular FormulaC33H46Cl2N2O3
Molecular Weight589.65 g/mol
Exact Mass588.29
IUPAC Name2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride
SMILESCCN(CC)CCOc1ccc(Cc2ccccc2)cc1.CCc1cccc(CC)c1N(COC)C(=O)CCl.Cl
InChIInChI=1S/C19H25NO.C14H20ClNO2.ClH/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;/h5-13H,3-4,14-16H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;1H
InChIKeyULJGAOQRNUNLLN-UHFFFAOYSA-N
XLogP7.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2,6-diethylphenyl)-N-(2-phenoxyethyl)acetamide
CID 12769785
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 21424325
2-[4-[2-(diethylamino)ethoxy]phenyl]acetaldehyde
CID 86033023
[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl] acetate
CID 165437646
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;6-chloro-2-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 21124454
N-[[(Z)-but-2-enoxy]methyl]-2-chloro-N-(2,6-diethylphenyl)acetamide
CID 6448437
2-chloro-N-[(N-(2-chloroacetyl)-2,6-diethylanilino)methyl]acetamide
CID 154317163
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate
CID 11089571
4-[2-(diethylamino)ethoxy]-2-ethylbenzoic acid
CID 69431703
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
2-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)-1-phenylethanol
CID 21128725

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride?
The IUPAC name of 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride (CID 131720780) is 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride is CCN(CC)CCOc1ccc(Cc2ccccc2)cc1.CCc1cccc(CC)c1N(COC)C(=O)CCl.Cl.
What is the InChIKey of 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride?
The InChIKey is ULJGAOQRNUNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO.C14H20ClNO2.ClH/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;/h5-13H,3-4,14-16H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;1H.
What are the key properties of 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride?
2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride has a molecular weight of 589.65 g/mol, XLogP of 7.41, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylphenoxy)-N,N-diethylethanamine;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;hydrochloride is sourced from PubChem (CID 131720780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).