N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide

C25H23FN4O5 — CID 3205250

IUPACN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23FN4O5/c26-18-5-1-2-6-19(18)30(25(33)11-10-23(31)29-22-7-3-4-12-27-22)15-24(32)28-14-17-8-9-20-21(13-17)35-16-34-20/h1-9,12-13H,10-11,14-16H2,(H,28,32)(H,27,29,31)
InChIKeyORYSLTGVYPMCQM-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.02
Rot. Bonds9

About N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205250) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205250
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23FN4O5/c26-18-5-1-2-6-19(18)30(25(33)11-10-23(31)29-22-7-3-4-12-27-22)15-24(32)28-14-17-8-9-20-21(13-17)35-16-34-20/h1-9,12-13H,10-11,14-16H2,(H,28,32)(H,27,29,31)
InChIKeyORYSLTGVYPMCQM-UHFFFAOYSA-N
XLogP3.02
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205241
N'-(2-fluorophenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3204880
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205738
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
2-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113162169
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-(2-fluorophenyl)acetamide
CID 113041856
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
2-(N-acetyl-2-fluoroanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 113170871
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide (CID 3205250) is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide is O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is ORYSLTGVYPMCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c26-18-5-1-2-6-19(18)30(25(33)11-10-23(31)29-22-7-3-4-12-27-22)15-24(32)28-14-17-8-9-20-21(13-17)35-16-34-20/h1-9,12-13H,10-11,14-16H2,(H,28,32)(H,27,29,31).
What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 478.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).