[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

C20H21Cl2NO5 — CID 2407942

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCOc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO5/c1-26-16-7-4-14(5-8-16)12-23-19(24)13-28-20(25)3-2-10-27-18-9-6-15(21)11-17(18)22/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,24)
InChIKeyUCLGGQLANWAFNX-UHFFFAOYSA-N
MW426.30 g/mol
LogP4.02
Rot. Bonds10

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 2407942) has the molecular formula C20H21Cl2NO5 and a molecular weight of 426.30 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID2407942
Molecular FormulaC20H21Cl2NO5
Molecular Weight426.30 g/mol
Exact Mass425.08
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCOc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO5/c1-26-16-7-4-14(5-8-16)12-23-19(24)13-28-20(25)3-2-10-27-18-9-6-15(21)11-17(18)22/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,24)
InChIKeyUCLGGQLANWAFNX-UHFFFAOYSA-N
XLogP4.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(4-chlorophenoxy)acetamide
CID 2791617
N-benzyl-2-(2-chlorophenoxy)acetamide
CID 707236
2-(2-chlorophenoxy)-N-(1-phenylethyl)acetamide
CID 2787215
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenoxy)propanamide
CID 2862146
Alanine, N-(2,4-dichloro-phenoxyacetyl)-3-phenyl-, DL-
CID 45074
2-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)acetamide
CID 2218265
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2363554
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2539687
N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine oxalate
CID 2934526
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3313214
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4213400
[2-[(3,4-Dimethoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 4343412

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (CID 2407942) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is COc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is UCLGGQLANWAFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5/c1-26-16-7-4-14(5-8-16)12-23-19(24)13-28-20(25)3-2-10-27-18-9-6-15(21)11-17(18)22/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,24).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 426.30 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 2407942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).