(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C25H33FN2O4 — CID 100582462

IUPAC(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H33FN2O4/c1-5-15-27-25(30)21(6-2)28(17-19-7-11-20(26)12-8-19)24(29)14-10-18-9-13-22(31-3)23(16-18)32-4/h7-9,11-13,16,21H,5-6,10,14-15,17H2,1-4H3,(H,27,30)/t21-/m1/s1
InChIKeySHOGNGLMMAFPHM-OAQYLSRUSA-N
MW444.55 g/mol
LogP4.11
Rot. Bonds12

About (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100582462) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100582462
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Name(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H33FN2O4/c1-5-15-27-25(30)21(6-2)28(17-19-7-11-20(26)12-8-19)24(29)14-10-18-9-13-22(31-3)23(16-18)32-4/h7-9,11-13,16,21H,5-6,10,14-15,17H2,1-4H3,(H,27,30)/t21-/m1/s1
InChIKeySHOGNGLMMAFPHM-OAQYLSRUSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132615461
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132672115
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132667959
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132718101
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573954
2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132672138
2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 132668007
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132668352
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132672529
2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132622484
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516656
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132695187

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 100582462) is (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is SHOGNGLMMAFPHM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-5-15-27-25(30)21(6-2)28(17-19-7-11-20(26)12-8-19)24(29)14-10-18-9-13-22(31-3)23(16-18)32-4/h7-9,11-13,16,21H,5-6,10,14-15,17H2,1-4H3,(H,27,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 444.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100582462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).