methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate

C21H25FN2O4 — CID 46690122

IUPACmethyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N(C)Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C21H25FN2O4/c1-14(24(2)13-16-7-10-19(27-3)18(22)11-16)20(25)23-12-15-5-8-17(9-6-15)21(26)28-4/h5-11,14H,12-13H2,1-4H3,(H,23,25)
InChIKeyGDUKPWXJIZWXRI-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.76
Rot. Bonds8

About methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate

methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate (PubChem CID 46690122) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate
PubChem CID46690122
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namemethyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N(C)Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C21H25FN2O4/c1-14(24(2)13-16-7-10-19(27-3)18(22)11-16)20(25)23-12-15-5-8-17(9-6-15)21(26)28-4/h5-11,14H,12-13H2,1-4H3,(H,23,25)
InChIKeyGDUKPWXJIZWXRI-UHFFFAOYSA-N
XLogP2.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate with MolForge

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Related Compounds

N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 18088306
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
methyl 4-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]benzoate
CID 18200158
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-phenylpropanamide
CID 18191621
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432288
(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9432531
(2R)-N-[(4-fluorophenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanamide
CID 41375901
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 86931168
2-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]butanamide
CID 110779959

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate (CID 46690122) is methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)N(C)Cc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate?
The InChIKey is GDUKPWXJIZWXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-14(24(2)13-16-7-10-19(27-3)18(22)11-16)20(25)23-12-15-5-8-17(9-6-15)21(26)28-4/h5-11,14H,12-13H2,1-4H3,(H,23,25).
What are the key properties of methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate?
methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate has a molecular weight of 388.44 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate is sourced from PubChem (CID 46690122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).