2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide

C30H35FN2O5 — CID 133214940

IUPAC2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
SMILESCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C30H35FN2O5/c1-36-17-7-16-32-30(35)26(18-22-8-5-4-6-9-22)33(21-23-10-13-25(31)14-11-23)29(34)20-24-12-15-27(37-2)28(19-24)38-3/h4-6,8-15,19,26H,7,16-18,20-21H2,1-3H3,(H,32,35)
InChIKeyQJWKDSYHEHMASU-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.18
Rot. Bonds14

About 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide

2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide (PubChem CID 133214940) has the molecular formula C30H35FN2O5 and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
PubChem CID133214940
Molecular FormulaC30H35FN2O5
Molecular Weight522.62 g/mol
Exact Mass522.25
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
SMILESCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C30H35FN2O5/c1-36-17-7-16-32-30(35)26(18-22-8-5-4-6-9-22)33(21-23-10-13-25(31)14-11-23)29(34)20-24-12-15-27(37-2)28(19-24)38-3/h4-6,8-15,19,26H,7,16-18,20-21H2,1-3H3,(H,32,35)
InChIKeyQJWKDSYHEHMASU-UHFFFAOYSA-N
XLogP4.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133214958
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133213931
N-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215163
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 133236390
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516656
2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614116
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133236153
2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132611051
(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100620889
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-butyl-2-phenylacetamide
CID 133236926
2-[benzyl-(2-phenylacetyl)amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133214124
N-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
CID 133236577

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide (CID 133214940) is 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide is COCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide?
The InChIKey is QJWKDSYHEHMASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O5/c1-36-17-7-16-32-30(35)26(18-22-8-5-4-6-9-22)33(21-23-10-13-25(31)14-11-23)29(34)20-24-12-15-27(37-2)28(19-24)38-3/h4-6,8-15,19,26H,7,16-18,20-21H2,1-3H3,(H,32,35).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide?
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide has a molecular weight of 522.62 g/mol, XLogP of 4.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide is sourced from PubChem (CID 133214940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).