methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate

C25H26FNO3 — CID 71489919

IUPACmethyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26FNO3/c1-29-24-14-13-21(15-22(24)26)16-23(25(28)30-2)27(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-15,23H,16-18H2,1-2H3
InChIKeyDWDVQPGGVRDKAK-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.62
Rot. Bonds9

About methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate

methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate (PubChem CID 71489919) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate
PubChem CID71489919
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Namemethyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26FNO3/c1-29-24-14-13-21(15-22(24)26)16-23(25(28)30-2)27(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-15,23H,16-18H2,1-2H3
InChIKeyDWDVQPGGVRDKAK-UHFFFAOYSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 755425
Ethyl 1-(3-phenoxybenzyl)-2-piperidinecarboxylate
CID 2838010
(S)-2-dibenzylamino-3-(4-hydroxyphenyl)propionic acid methyl ester
CID 57201591
2-[[(2R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939786
2-[[(2R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939793
US9872852, Example 50
CID 117941825
trimethyl-[(2S)-1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]azanium iodide
CID 11764780
(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746486
1-Benzyl-5-(4-methoxyphenyl)-2-phenyl-2,3-dihydropyridin-4-one
CID 44202096
methyl (2R)-2-[benzoyl-[(3-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 134156923
(2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 155514813

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate (CID 71489919) is methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC)c(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate?
The InChIKey is DWDVQPGGVRDKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-29-24-14-13-21(15-22(24)26)16-23(25(28)30-2)27(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-15,23H,16-18H2,1-2H3.
What are the key properties of methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate?
methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate has a molecular weight of 407.49 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 71489919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).