methyl 4-[(3-anilinopropanoylamino)methyl]benzoate

C18H20N2O3 — CID 37251734

IUPACmethyl 4-[(3-anilinopropanoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCNc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3/c1-23-18(22)15-9-7-14(8-10-15)13-20-17(21)11-12-19-16-5-3-2-4-6-16/h2-10,19H,11-13H2,1H3,(H,20,21)
InChIKeyNBFDLTXXOGZQNG-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.59
Rot. Bonds7

About methyl 4-[(3-anilinopropanoylamino)methyl]benzoate

methyl 4-[(3-anilinopropanoylamino)methyl]benzoate (PubChem CID 37251734) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-[(3-anilinopropanoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-anilinopropanoylamino)methyl]benzoate
PubChem CID37251734
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 4-[(3-anilinopropanoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCNc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3/c1-23-18(22)15-9-7-14(8-10-15)13-20-17(21)11-12-19-16-5-3-2-4-6-16/h2-10,19H,11-13H2,1H3,(H,20,21)
InChIKeyNBFDLTXXOGZQNG-UHFFFAOYSA-N
XLogP2.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-anilino-N-[(4-methylphenyl)methyl]propanamide
CID 109019803
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
N-benzyl-3-(4-methylanilino)propanamide
CID 109018805
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354
N-[(4-methoxyphenyl)methyl]-3-(4-methylanilino)propanamide
CID 8833236
N-benzyl-3-(2-methoxyanilino)propanamide
CID 109018840
N-[3-(benzylamino)-3-oxopropyl]-4-(methoxymethyl)benzamide
CID 60608621
methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
CID 108895262

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-anilinopropanoylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-anilinopropanoylamino)methyl]benzoate (CID 37251734) is methyl 4-[(3-anilinopropanoylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-anilinopropanoylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-anilinopropanoylamino)methyl]benzoate is COC(=O)c1ccc(CNC(=O)CCNc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(3-anilinopropanoylamino)methyl]benzoate?
The InChIKey is NBFDLTXXOGZQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-23-18(22)15-9-7-14(8-10-15)13-20-17(21)11-12-19-16-5-3-2-4-6-16/h2-10,19H,11-13H2,1H3,(H,20,21).
What are the key properties of methyl 4-[(3-anilinopropanoylamino)methyl]benzoate?
methyl 4-[(3-anilinopropanoylamino)methyl]benzoate has a molecular weight of 312.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-anilinopropanoylamino)methyl]benzoate is sourced from PubChem (CID 37251734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).