2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide

C21H27N4O5+ — CID 8549129

IUPAC2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C21H26N4O5/c1-23(14-19(26)22-16-5-3-6-17(13-16)29-2)20(27)15-24-8-10-25(11-9-24)21(28)18-7-4-12-30-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,22,26)/p+1
InChIKeyGMDSBLJFAHSTAS-UHFFFAOYSA-O
MW415.47 g/mol
LogP-0.27
Rot. Bonds7

About 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide

2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 8549129) has the molecular formula C21H27N4O5+ and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID8549129
Molecular FormulaC21H27N4O5+
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C21H26N4O5/c1-23(14-19(26)22-16-5-3-6-17(13-16)29-2)20(27)15-24-8-10-25(11-9-24)21(28)18-7-4-12-30-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,22,26)/p+1
InChIKeyGMDSBLJFAHSTAS-UHFFFAOYSA-O
XLogP-0.27
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 7399457
N-(4-acetamidophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932752
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8932592
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793
N-(3,5-dichlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 4755786
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8004778
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2441167
N-(2,6-diethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932704
N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166
N-(2,4-difluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 3688257
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide (CID 8549129) is 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide is COc1cccc(NC(=O)CN(C)C(=O)C[NH+]2CCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is GMDSBLJFAHSTAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O5/c1-23(14-19(26)22-16-5-3-6-17(13-16)29-2)20(27)15-24-8-10-25(11-9-24)21(28)18-7-4-12-30-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,22,26)/p+1.
What are the key properties of 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide?
2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 415.47 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 8549129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).