2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride

C25H29ClN2O5 — CID 163332118

IUPAC2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCc3ccco3)CCN(Cc3ccccc3)CC2)o1.Cl
InChIInChI=1S/C25H28N2O5.ClH/c1-18-14-21(28)23(30)24(32-18)25(15-22(29)26-16-20-8-5-13-31-20)9-11-27(12-10-25)17-19-6-3-2-4-7-19;/h2-8,13-14,30H,9-12,15-17H2,1H3,(H,26,29);1H
InChIKeyKHJROUARJCZDBZ-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.91
Rot. Bonds7

About 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride

2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride (PubChem CID 163332118) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
PubChem CID163332118
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCc3ccco3)CCN(Cc3ccccc3)CC2)o1.Cl
InChIInChI=1S/C25H28N2O5.ClH/c1-18-14-21(28)23(30)24(32-18)25(15-22(29)26-16-20-8-5-13-31-20)9-11-27(12-10-25)17-19-6-3-2-4-7-19;/h2-8,13-14,30H,9-12,15-17H2,1H3,(H,26,29);1H
InChIKeyKHJROUARJCZDBZ-UHFFFAOYSA-N
XLogP3.91
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029803
1-(4-benzylpiperazine-1-carbonyl)-N-(furan-2-ylmethyl)cyclopropane-1-carboxamide
CID 108974583
1-[2-(furan-2-ylmethylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396554
1-benzyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 43921227
2-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 6468198
(4-benzylpiperazin-1-yl)-[6-(furan-2-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109367950
N-(furan-2-ylmethyl)-2-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]cyclopentyl]acetamide
CID 134025362
1-benzyl-N-(furan-2-ylmethyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53051125
1-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 25249201
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 30548546
2-(2-benzylpyrrolidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 42888028
1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984175

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride (CID 163332118) is 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride is Cc1cc(=O)c(O)c(C2(CC(=O)NCc3ccco3)CCN(Cc3ccccc3)CC2)o1.Cl.
What is the InChIKey of 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride?
The InChIKey is KHJROUARJCZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5.ClH/c1-18-14-21(28)23(30)24(32-18)25(15-22(29)26-16-20-8-5-13-31-20)9-11-27(12-10-25)17-19-6-3-2-4-7-19;/h2-8,13-14,30H,9-12,15-17H2,1H3,(H,26,29);1H.
What are the key properties of 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride?
2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride has a molecular weight of 472.97 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 163332118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).