2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C20H31F3N4O2+2 — CID 9131113

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC[NH+](CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)25-18(29)14-27-10-4-9-26(11-12-27)13-17(28)24-16-7-5-15(6-8-16)20(21,22)23/h5-8H,4,9-14H2,1-3H3,(H,24,28)(H,25,29)/p+2
InChIKeyFWWSCDMCMYWYRA-UHFFFAOYSA-P
MW416.49 g/mol
LogP-0.27
Rot. Bonds5

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 9131113) has the molecular formula C20H31F3N4O2+2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID9131113
Molecular FormulaC20H31F3N4O2+2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC[NH+](CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)25-18(29)14-27-10-4-9-26(11-12-27)13-17(28)24-16-7-5-15(6-8-16)20(21,22)23/h5-8H,4,9-14H2,1-3H3,(H,24,28)(H,25,29)/p+2
InChIKeyFWWSCDMCMYWYRA-UHFFFAOYSA-P
XLogP-0.27
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylpiperazine-1,4-diium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 8896609
2-(4-acetylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 8904321
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
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
2-[(2R)-2-methylpiperidin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 8583312
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 9130973
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9131173
2-(4-acetylpiperazin-1-ium-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 8904245
2,2-dimethyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]propanamide
CID 771812
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170

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-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 9131113) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is CC(C)(C)NC(=O)C[NH+]1CCC[NH+](CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FWWSCDMCMYWYRA-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H29F3N4O2/c1-19(2,3)25-18(29)14-27-10-4-9-26(11-12-27)13-17(28)24-16-7-5-15(6-8-16)20(21,22)23/h5-8H,4,9-14H2,1-3H3,(H,24,28)(H,25,29)/p+2.
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 416.49 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 2 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-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9131113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).