2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C26H35FN2O4 — CID 133194442

IUPAC2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)C)cc1OCC
InChIInChI=1S/C26H35FN2O4/c1-6-32-23-14-12-20(16-24(23)33-7-2)13-15-25(30)29(19(5)26(31)28-18(3)4)17-21-10-8-9-11-22(21)27/h8-12,14,16,18-19H,6-7,13,15,17H2,1-5H3,(H,28,31)
InChIKeyVWFIXDGRDLZNJQ-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.50
Rot. Bonds12

About 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194442) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133194442
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Name2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)C)cc1OCC
InChIInChI=1S/C26H35FN2O4/c1-6-32-23-14-12-20(16-24(23)33-7-2)13-15-25(30)29(19(5)26(31)28-18(3)4)17-21-10-8-9-11-22(21)27/h8-12,14,16,18-19H,6-7,13,15,17H2,1-5H3,(H,28,31)
InChIKeyVWFIXDGRDLZNJQ-UHFFFAOYSA-N
XLogP4.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100653785
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675428
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 132678168
(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100650733
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]propanamide
CID 100547932
(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505649
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226115
(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 100539101
2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194395
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677138

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133194442) is 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)C)cc1OCC.
What is the InChIKey of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VWFIXDGRDLZNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-6-32-23-14-12-20(16-24(23)33-7-2)13-15-25(30)29(19(5)26(31)28-18(3)4)17-21-10-8-9-11-22(21)27/h8-12,14,16,18-19H,6-7,13,15,17H2,1-5H3,(H,28,31).
What are the key properties of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 458.57 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).