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

C24H29FN2O4 — CID 133226115

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H29FN2O4/c1-4-16(2)26-24(29)17(3)27(14-19-7-5-6-8-20(19)25)23(28)12-10-18-9-11-21-22(13-18)31-15-30-21/h5-9,11,13,16-17H,4,10,12,14-15H2,1-3H3,(H,26,29)
InChIKeyCDHHQVHWWGYERZ-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.82
Rot. Bonds9

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226115) 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-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID133226115
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H29FN2O4/c1-4-16(2)26-24(29)17(3)27(14-19-7-5-6-8-20(19)25)23(28)12-10-18-9-11-21-22(13-18)31-15-30-21/h5-9,11,13,16-17H,4,10,12,14-15H2,1-3H3,(H,26,29)
InChIKeyCDHHQVHWWGYERZ-UHFFFAOYSA-N
XLogP3.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 132713605
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100598532
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100540086
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
CID 100566018
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100715350
(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559103
(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559113
(2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide
CID 100638590
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
CID 100590170
N-butan-2-yl-2-[(2-fluorophenyl)methyl-propanoylamino]propanamide
CID 133226127
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100697488

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 133226115) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is CDHHQVHWWGYERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-4-16(2)26-24(29)17(3)27(14-19-7-5-6-8-20(19)25)23(28)12-10-18-9-11-21-22(13-18)31-15-30-21/h5-9,11,13,16-17H,4,10,12,14-15H2,1-3H3,(H,26,29).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 428.50 g/mol, XLogP of 3.82, 9 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-[(2-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).