2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

C20H30F2N4O4+2 — CID 9131234

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC[NH+](CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H28F2N4O4/c1-19(2,3)24-18(28)13-26-8-4-7-25(9-10-26)12-17(27)23-14-5-6-15-16(11-14)30-20(21,22)29-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,23,27)(H,24,28)/p+2
InChIKeyZGJRWTPVBJWXAP-UHFFFAOYSA-P
MW428.48 g/mol
LogP-0.97
Rot. Bonds5

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 9131234) has the molecular formula C20H30F2N4O4+2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
PubChem CID9131234
Molecular FormulaC20H30F2N4O4+2
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC[NH+](CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H28F2N4O4/c1-19(2,3)24-18(28)13-26-8-4-7-25(9-10-26)12-17(27)23-14-5-6-15-16(11-14)30-20(21,22)29-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,23,27)(H,24,28)/p+2
InChIKeyZGJRWTPVBJWXAP-UHFFFAOYSA-P
XLogP-0.97
TPSA85.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9131113
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8725061
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8015411
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2407036
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119693687
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 2655283

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 9131234) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is CC(C)(C)NC(=O)C[NH+]1CCC[NH+](CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is ZGJRWTPVBJWXAP-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28F2N4O4/c1-19(2,3)24-18(28)13-26-8-4-7-25(9-10-26)12-17(27)23-14-5-6-15-16(11-14)30-20(21,22)29-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,23,27)(H,24,28)/p+2.
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 428.48 g/mol, XLogP of -0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 9131234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).