methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate

C18H19FN2O3 — CID 4879847

IUPACmethyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2O3/c1-21(11-13-4-3-5-15(19)10-13)12-17(22)20-16-8-6-14(7-9-16)18(23)24-2/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyDDCLWACPWVVWHT-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.68
Rot. Bonds6

About methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate

methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate (PubChem CID 4879847) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate
PubChem CID4879847
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Namemethyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2O3/c1-21(11-13-4-3-5-15(19)10-13)12-17(22)20-16-8-6-14(7-9-16)18(23)24-2/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyDDCLWACPWVVWHT-UHFFFAOYSA-N
XLogP2.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate (CID 4879847) is methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate?
The InChIKey is DDCLWACPWVVWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-21(11-13-4-3-5-15(19)10-13)12-17(22)20-16-8-6-14(7-9-16)18(23)24-2/h3-10H,11-12H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate has a molecular weight of 330.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-fluorophenyl)methyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 4879847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).