N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide

C21H35FN4O3+2 — CID 8972237

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N(C)CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H33FN4O3/c1-21(2,3)23-19(27)14-24(4)20(28)15-26-10-8-25(9-11-26)13-16-12-17(22)6-7-18(16)29-5/h6-7,12H,8-11,13-15H2,1-5H3,(H,23,27)/p+2
InChIKeyUVGUJUBGPXVHJD-UHFFFAOYSA-P
MW410.53 g/mol
LogP-1.51
Rot. Bonds7

About N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide

N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide (PubChem CID 8972237) has the molecular formula C21H35FN4O3+2 and a molecular weight of 410.53 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
PubChem CID8972237
Molecular FormulaC21H35FN4O3+2
Molecular Weight410.53 g/mol
Exact Mass410.27
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N(C)CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H33FN4O3/c1-21(2,3)23-19(27)14-24(4)20(28)15-26-10-8-25(9-11-26)13-16-12-17(22)6-7-18(16)29-5/h6-7,12H,8-11,13-15H2,1-5H3,(H,23,27)/p+2
InChIKeyUVGUJUBGPXVHJD-UHFFFAOYSA-P
XLogP-1.51
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997557
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9436483
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8597758
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9436247
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide
CID 8972278
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436461
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041
N-tert-butyl-2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]acetamide
CID 18118150

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide (CID 8972237) is N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N(C)CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The InChIKey is UVGUJUBGPXVHJD-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H33FN4O3/c1-21(2,3)23-19(27)14-24(4)20(28)15-26-10-8-25(9-11-26)13-16-12-17(22)6-7-18(16)29-5/h6-7,12H,8-11,13-15H2,1-5H3,(H,23,27)/p+2.
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide has a molecular weight of 410.53 g/mol, XLogP of -1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide is sourced from PubChem (CID 8972237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).