2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C24H29FN2O4 — CID 132668352

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H29FN2O4/c1-3-13-26-24(29)20(4-2)27(15-18-5-9-19(25)10-6-18)23(28)12-8-17-7-11-21-22(14-17)31-16-30-21/h5-7,9-11,14,20H,3-4,8,12-13,15-16H2,1-2H3,(H,26,29)
InChIKeyFPJPICJQLVLOQP-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.82
Rot. Bonds10

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132668352) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132668352
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H29FN2O4/c1-3-13-26-24(29)20(4-2)27(15-18-5-9-19(25)10-6-18)23(28)12-8-17-7-11-21-22(14-17)31-16-30-21/h5-7,9-11,14,20H,3-4,8,12-13,15-16H2,1-2H3,(H,26,29)
InChIKeyFPJPICJQLVLOQP-UHFFFAOYSA-N
XLogP3.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132672529
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide
CID 100542653
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100715350
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549449
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132672528
N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132718608
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582462
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100508487
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132664057
2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 132668007
2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132672138
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132663618

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 132668352) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is FPJPICJQLVLOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-3-13-26-24(29)20(4-2)27(15-18-5-9-19(25)10-6-18)23(28)12-8-17-7-11-21-22(14-17)31-16-30-21/h5-7,9-11,14,20H,3-4,8,12-13,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 428.50 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132668352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).