N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide

C21H28N3O6+ — CID 7293016

IUPACN-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCC(C)(C)NC(=O)COc1coc(C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1=O
InChIInChI=1S/C21H27N3O6/c1-21(2,3)22-19(26)14-30-18-13-29-15(11-16(18)25)12-23-6-8-24(9-7-23)20(27)17-5-4-10-28-17/h4-5,10-11,13H,6-9,12,14H2,1-3H3,(H,22,26)/p+1
InChIKeyBOBGRSDUTYTVRY-UHFFFAOYSA-O
MW418.47 g/mol
LogP0.07
Rot. Bonds6

About N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide

N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide (PubChem CID 7293016) has the molecular formula C21H28N3O6+ and a molecular weight of 418.47 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
PubChem CID7293016
Molecular FormulaC21H28N3O6+
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC NameN-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCC(C)(C)NC(=O)COc1coc(C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1=O
InChIInChI=1S/C21H27N3O6/c1-21(2,3)22-19(26)14-30-18-13-29-15(11-16(18)25)12-23-6-8-24(9-7-23)20(27)17-5-4-10-28-17/h4-5,10-11,13H,6-9,12,14H2,1-3H3,(H,22,26)/p+1
InChIKeyBOBGRSDUTYTVRY-UHFFFAOYSA-O
XLogP0.07
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7178562
N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 7178353
N-tert-butyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 26495641
2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7178576
2-[6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide
CID 18575698
N-(4-acetamidophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932752
[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 4742822
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
2-(2-tert-butyl-4-methylphenoxy)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 108552688
N-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 7399457
[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 8548683
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The IUPAC name of N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide (CID 7293016) is N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide.
What is the SMILES notation for N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The canonical SMILES for N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide is CC(C)(C)NC(=O)COc1coc(C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1=O.
What is the InChIKey of N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The InChIKey is BOBGRSDUTYTVRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O6/c1-21(2,3)22-19(26)14-30-18-13-29-15(11-16(18)25)12-23-6-8-24(9-7-23)20(27)17-5-4-10-28-17/h4-5,10-11,13H,6-9,12,14H2,1-3H3,(H,22,26)/p+1.
What are the key properties of N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 418.47 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 7293016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).