N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide

C27H27FN2O6 — CID 3593635

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CN(CC1CCCO1)C(=O)c1ccccc1F)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C27H27FN2O6/c28-23-8-2-1-7-22(23)27(32)30(16-21-6-4-12-34-21)17-26(31)29(15-20-5-3-11-33-20)14-19-9-10-24-25(13-19)36-18-35-24/h1-3,5,7-11,13,21H,4,6,12,14-18H2
InChIKeyJWZKSOYCDIKXAJ-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.00
Rot. Bonds9

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3593635) has the molecular formula C27H27FN2O6 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3593635
Molecular FormulaC27H27FN2O6
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CN(CC1CCCO1)C(=O)c1ccccc1F)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C27H27FN2O6/c28-23-8-2-1-7-22(23)27(32)30(16-21-6-4-12-34-21)17-26(31)29(15-20-5-3-11-33-20)14-19-9-10-24-25(13-19)36-18-35-24/h1-3,5,7-11,13,21H,4,6,12,14-18H2
InChIKeyJWZKSOYCDIKXAJ-UHFFFAOYSA-N
XLogP4.00
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide
CID 42664642
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4055529
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide
CID 42773426
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4117550
(2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 93110212
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93114632
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 4689797
N-benzyl-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5244605
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4278800
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 51895882
N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4197515
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 4565380

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide (CID 3593635) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide is O=C(CN(CC1CCCO1)C(=O)c1ccccc1F)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is JWZKSOYCDIKXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O6/c28-23-8-2-1-7-22(23)27(32)30(16-21-6-4-12-34-21)17-26(31)29(15-20-5-3-11-33-20)14-19-9-10-24-25(13-19)36-18-35-24/h1-3,5,7-11,13,21H,4,6,12,14-18H2.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 494.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3593635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).