methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate

C18H19ClN2O3 — CID 108999940

IUPACmethyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CNCCc2ccccc2)c1
InChIInChI=1S/C18H19ClN2O3/c1-24-18(23)14-7-8-15(19)16(11-14)21-17(22)12-20-10-9-13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyANMPUXPLOFBMNL-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.90
Rot. Bonds7

About methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate (PubChem CID 108999940) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
PubChem CID108999940
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CNCCc2ccccc2)c1
InChIInChI=1S/C18H19ClN2O3/c1-24-18(23)14-7-8-15(19)16(11-14)21-17(22)12-20-10-9-13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyANMPUXPLOFBMNL-UHFFFAOYSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.90
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

methyl 4-chloro-3-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 109006759
methyl 4-chloro-3-[[2-[2-(3-methoxyphenyl)ethylamino]acetyl]amino]benzoate
CID 109000946
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
CID 109025961
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
CID 7155492
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate (CID 108999940) is methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CNCCc2ccccc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate?
The InChIKey is ANMPUXPLOFBMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-24-18(23)14-7-8-15(19)16(11-14)21-17(22)12-20-10-9-13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3,(H,21,22).
What are the key properties of methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate has a molecular weight of 346.81 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate is sourced from PubChem (CID 108999940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).