N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide

C24H23FN2O3 — CID 8719944

IUPACN-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide
SMILESCCc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2cccc(F)c2)cc1
InChIInChI=1S/C24H23FN2O3/c1-2-16-6-8-17(9-7-16)24(18-4-3-5-19(25)12-18)26-14-23(28)27-20-10-11-21-22(13-20)30-15-29-21/h3-13,24,26H,2,14-15H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeyFBTMPGRHNLSSBA-DEOSSOPVSA-N
MW406.46 g/mol
LogP4.43
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide (PubChem CID 8719944) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide
PubChem CID8719944
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide
SMILESCCc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2cccc(F)c2)cc1
InChIInChI=1S/C24H23FN2O3/c1-2-16-6-8-17(9-7-16)24(18-4-3-5-19(25)12-18)26-14-23(28)27-20-10-11-21-22(13-20)30-15-29-21/h3-13,24,26H,2,14-15H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeyFBTMPGRHNLSSBA-DEOSSOPVSA-N
XLogP4.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide
CID 8719979
N-(3-fluorophenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393342
N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051783
N-(tert-butylcarbamoyl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide
CID 8720043
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376473
N-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 46342795
2-[[2-(benzhydrylamino)acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 2516875
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
N'-[2-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetyl]furan-2-carbohydrazide
CID 8829914
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263590
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111846352

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide (CID 8719944) is N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide is CCc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2cccc(F)c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide?
The InChIKey is FBTMPGRHNLSSBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-2-16-6-8-17(9-7-16)24(18-4-3-5-19(25)12-18)26-14-23(28)27-20-10-11-21-22(13-20)30-15-29-21/h3-13,24,26H,2,14-15H2,1H3,(H,27,28)/t24-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide has a molecular weight of 406.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide is sourced from PubChem (CID 8719944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).