methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate

C20H23ClN2O4 — CID 109025961

IUPACmethyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCNCCc2ccc(OC)cc2)c1
InChIInChI=1S/C20H23ClN2O4/c1-26-16-6-3-14(4-7-16)9-11-22-12-10-19(24)23-18-13-15(20(25)27-2)5-8-17(18)21/h3-8,13,22H,9-12H2,1-2H3,(H,23,24)
InChIKeyXQAUZDACIVGLNL-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.30
Rot. Bonds9

About methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate

methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate (PubChem CID 109025961) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
PubChem CID109025961
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namemethyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCNCCc2ccc(OC)cc2)c1
InChIInChI=1S/C20H23ClN2O4/c1-26-16-6-3-14(4-7-16)9-11-22-12-10-19(24)23-18-13-15(20(25)27-2)5-8-17(18)21/h3-8,13,22H,9-12H2,1-2H3,(H,23,24)
InChIKeyXQAUZDACIVGLNL-UHFFFAOYSA-N
XLogP3.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 109001310
N-(5-chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109025931
methyl 4-chloro-3-[[2-[2-(3-methoxyphenyl)ethylamino]acetyl]amino]benzoate
CID 109000946
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
3-[2-(4-chlorophenyl)ethylamino]-N-(4-methoxyphenyl)propanamide
CID 109028071
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
methyl 4-chloro-3-[[2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3295539
methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
CID 109023727
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 109006759
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate (CID 109025961) is methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCNCCc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate?
The InChIKey is XQAUZDACIVGLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-26-16-6-3-14(4-7-16)9-11-22-12-10-19(24)23-18-13-15(20(25)27-2)5-8-17(18)21/h3-8,13,22H,9-12H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate?
methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate has a molecular weight of 390.87 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate is sourced from PubChem (CID 109025961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).