3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide

C28H32F2N2O5 — CID 42863518

IUPAC3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide
SMILESCOCCN(Cc1cccc(OC)c1OC)CC(Oc1cccc(F)c1)C(=O)NCc1ccccc1F
InChIInChI=1S/C28H32F2N2O5/c1-34-15-14-32(18-21-9-6-13-25(35-2)27(21)36-3)19-26(37-23-11-7-10-22(29)16-23)28(33)31-17-20-8-4-5-12-24(20)30/h4-13,16,26H,14-15,17-19H2,1-3H3,(H,31,33)
InChIKeySMWBXMUBCKXWRP-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.19
Rot. Bonds14

About 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide

3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 42863518) has the molecular formula C28H32F2N2O5 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID42863518
Molecular FormulaC28H32F2N2O5
Molecular Weight514.57 g/mol
Exact Mass514.23
IUPAC Name3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide
SMILESCOCCN(Cc1cccc(OC)c1OC)CC(Oc1cccc(F)c1)C(=O)NCc1ccccc1F
InChIInChI=1S/C28H32F2N2O5/c1-34-15-14-32(18-21-9-6-13-25(35-2)27(21)36-3)19-26(37-23-11-7-10-22(29)16-23)28(33)31-17-20-8-4-5-12-24(20)30/h4-13,16,26H,14-15,17-19H2,1-3H3,(H,31,33)
InChIKeySMWBXMUBCKXWRP-UHFFFAOYSA-N
XLogP4.19
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 42863515
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93161575
N-[(2-fluorophenyl)methyl]-2,3-dimethoxybenzamide
CID 17068329
N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,6-dimethoxybenzamide
CID 112992471
2-(3-fluorophenoxy)-3-methoxypropanehydrazide
CID 103229222
(2R)-N-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-phenoxypropanamide
CID 92994322
2-(3-chlorophenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 17068388
3-[(2-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 108897546
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208
3-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-N-(4-methoxyphenyl)-2-phenoxypropanamide
CID 42865089
2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985304
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide
CID 83337824

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide (CID 42863518) is 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide is COCCN(Cc1cccc(OC)c1OC)CC(Oc1cccc(F)c1)C(=O)NCc1ccccc1F.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is SMWBXMUBCKXWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O5/c1-34-15-14-32(18-21-9-6-13-25(35-2)27(21)36-3)19-26(37-23-11-7-10-22(29)16-23)28(33)31-17-20-8-4-5-12-24(20)30/h4-13,16,26H,14-15,17-19H2,1-3H3,(H,31,33).
What are the key properties of 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide?
3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 514.57 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-2-(3-fluorophenoxy)-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 42863518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).