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

C23H32N3O5+ — CID 7178562

IUPACN-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCOc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)NC(C)(C)C)co2)CC1
InChIInChI=1S/C23H31N3O5/c1-23(2,3)24-22(28)16-31-21-15-30-17(13-19(21)27)14-25-9-11-26(12-10-25)18-7-5-6-8-20(18)29-4/h5-8,13,15H,9-12,14,16H2,1-4H3,(H,24,28)/p+1
InChIKeyZLOUNTQGOHLAMD-UHFFFAOYSA-O
MW430.53 g/mol
LogP0.85
Rot. Bonds7

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

N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide (PubChem CID 7178562) has the molecular formula C23H32N3O5+ and a molecular weight of 430.53 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
PubChem CID7178562
Molecular FormulaC23H32N3O5+
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC NameN-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCOc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)NC(C)(C)C)co2)CC1
InChIInChI=1S/C23H31N3O5/c1-23(2,3)24-22(28)16-31-21-15-30-17(13-19(21)27)14-25-9-11-26(12-10-25)18-7-5-6-8-20(18)29-4/h5-8,13,15H,9-12,14,16H2,1-4H3,(H,24,28)/p+1
InChIKeyZLOUNTQGOHLAMD-UHFFFAOYSA-O
XLogP0.85
TPSA85.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7293016
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-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
N-tert-butyl-2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7541807
methyl 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8686947
N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 7178353
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7178584
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 16802982
N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
CID 7292922
N-tert-butyl-2-(2-methoxyphenoxy)acetamide
CID 922262
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The IUPAC name of N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide (CID 7178562) is N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide.
What is the SMILES notation for N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The canonical SMILES for N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide is COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)NC(C)(C)C)co2)CC1.
What is the InChIKey of N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The InChIKey is ZLOUNTQGOHLAMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O5/c1-23(2,3)24-22(28)16-31-21-15-30-17(13-19(21)27)14-25-9-11-26(12-10-25)18-7-5-6-8-20(18)29-4/h5-8,13,15H,9-12,14,16H2,1-4H3,(H,24,28)/p+1.
What are the key properties of N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 430.53 g/mol, XLogP of 0.85, 7 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-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 7178562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).