[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C22H26ClNO5 — CID 7904228

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C22H26ClNO5/c1-3-5-12-28-19-11-8-17(13-20(19)27-4-2)22(26)29-15-21(25)24-14-16-6-9-18(23)10-7-16/h6-11,13H,3-5,12,14-15H2,1-2H3,(H,24,25)
InChIKeyWCZUWAQDNFUNBC-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.39
Rot. Bonds11

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 7904228) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID7904228
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C22H26ClNO5/c1-3-5-12-28-19-11-8-17(13-20(19)27-4-2)22(26)29-15-21(25)24-14-16-6-9-18(23)10-7-16/h6-11,13H,3-5,12,14-15H2,1-2H3,(H,24,25)
InChIKeyWCZUWAQDNFUNBC-UHFFFAOYSA-N
XLogP4.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate 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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 2646544
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561758
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618711
[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 2540841
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904220
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8885400
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 7904228) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is WCZUWAQDNFUNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-3-5-12-28-19-11-8-17(13-20(19)27-4-2)22(26)29-15-21(25)24-14-16-6-9-18(23)10-7-16/h6-11,13H,3-5,12,14-15H2,1-2H3,(H,24,25).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 7904228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).