methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate

C18H19ClN2O3 — CID 109021898

IUPACmethyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClN2O3/c1-24-18(23)14-4-8-16(9-5-14)21-17(22)10-11-20-12-13-2-6-15(19)7-3-13/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyJFMPKIDNXRUWJO-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.24
Rot. Bonds7

About methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate

methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate (PubChem CID 109021898) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate
PubChem CID109021898
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClN2O3/c1-24-18(23)14-4-8-16(9-5-14)21-17(22)10-11-20-12-13-2-6-15(19)7-3-13/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyJFMPKIDNXRUWJO-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241
3-[2-(4-chlorophenyl)ethylamino]-N-(4-methoxyphenyl)propanamide
CID 109028071
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
CID 17225120
methyl 4-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7750430
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354
methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate (CID 109021898) is methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCNCc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate?
The InChIKey is JFMPKIDNXRUWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-24-18(23)14-4-8-16(9-5-14)21-17(22)10-11-20-12-13-2-6-15(19)7-3-13/h2-9,20H,10-12H2,1H3,(H,21,22).
What are the key properties of methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate?
methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate has a molecular weight of 346.81 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate is sourced from PubChem (CID 109021898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).