3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide

C25H34N3O2+ — CID 8538959

IUPAC3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O2/c1-3-28(4-2)25(30)22-11-8-12-23(18-22)26-24(29)19-27-15-13-21(14-16-27)17-20-9-6-5-7-10-20/h5-12,18,21H,3-4,13-17,19H2,1-2H3,(H,26,29)/p+1
InChIKeyFTUKXKSLPXOMCP-UHFFFAOYSA-O
MW408.57 g/mol
LogP2.64
Rot. Bonds8

About 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide

3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide (PubChem CID 8538959) has the molecular formula C25H34N3O2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide
PubChem CID8538959
Molecular FormulaC25H34N3O2+
Molecular Weight408.57 g/mol
Exact Mass408.26
IUPAC Name3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O2/c1-3-28(4-2)25(30)22-11-8-12-23(18-22)26-24(29)19-27-15-13-21(14-16-27)17-20-9-6-5-7-10-20/h5-12,18,21H,3-4,13-17,19H2,1-2H3,(H,26,29)/p+1
InChIKeyFTUKXKSLPXOMCP-UHFFFAOYSA-O
XLogP2.64
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539003
3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 11931977
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 2697635
N,N-diethyl-3-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8623367
N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573
1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134734
N,N-diethyl-3-[[2-(2-phenylethylamino)acetyl]amino]benzamide
CID 54815120
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693798
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 7430136
3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539004

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide (CID 8538959) is 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is FTUKXKSLPXOMCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33N3O2/c1-3-28(4-2)25(30)22-11-8-12-23(18-22)26-24(29)19-27-15-13-21(14-16-27)17-20-9-6-5-7-10-20/h5-12,18,21H,3-4,13-17,19H2,1-2H3,(H,26,29)/p+1.
What are the key properties of 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide?
3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 408.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 8538959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).