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

C31H37FN2O5 — CID 133214958

IUPAC2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
SMILESCCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C31H37FN2O5/c1-4-39-18-8-17-33-31(36)27(19-23-9-6-5-7-10-23)34(22-24-11-14-26(32)15-12-24)30(35)21-25-13-16-28(37-2)29(20-25)38-3/h5-7,9-16,20,27H,4,8,17-19,21-22H2,1-3H3,(H,33,36)
InChIKeySXLHKGBJLZECKW-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.57
Rot. Bonds15

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

2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide (PubChem CID 133214958) has the molecular formula C31H37FN2O5 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
PubChem CID133214958
Molecular FormulaC31H37FN2O5
Molecular Weight536.64 g/mol
Exact Mass536.27
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
SMILESCCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C31H37FN2O5/c1-4-39-18-8-17-33-31(36)27(19-23-9-6-5-7-10-23)34(22-24-11-14-26(32)15-12-24)30(35)21-25-13-16-28(37-2)29(20-25)38-3/h5-7,9-16,20,27H,4,8,17-19,21-22H2,1-3H3,(H,33,36)
InChIKeySXLHKGBJLZECKW-UHFFFAOYSA-N
XLogP4.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.57
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-methoxypropyl)-3-phenylpropanamide
CID 133214940
N-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215163
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133236153
2-[benzyl-(2-phenylacetyl)amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133214124
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133213931
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 133236390
2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614116
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133236504
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516656
(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
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582704

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide (CID 133214958) is 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide is CCOCCCNC(=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-ethoxypropyl)-3-phenylpropanamide?
The InChIKey is SXLHKGBJLZECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O5/c1-4-39-18-8-17-33-31(36)27(19-23-9-6-5-7-10-23)34(22-24-11-14-26(32)15-12-24)30(35)21-25-13-16-28(37-2)29(20-25)38-3/h5-7,9-16,20,27H,4,8,17-19,21-22H2,1-3H3,(H,33,36).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide?
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide has a molecular weight of 536.64 g/mol, XLogP of 4.57, 15 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-ethoxypropyl)-3-phenylpropanamide is sourced from PubChem (CID 133214958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).