N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide

C21H28N3O+ — CID 6942850

IUPACN-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-16-4-5-17(2)21(14-16)24-12-10-23(11-13-24)15-19-6-8-20(9-7-19)22-18(3)25/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1
InChIKeyCLHQBILZGJYOAD-UHFFFAOYSA-O
MW338.48 g/mol
LogP2.17
Rot. Bonds4

About N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide

N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide (PubChem CID 6942850) has the molecular formula C21H28N3O+ and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
PubChem CID6942850
Molecular FormulaC21H28N3O+
Molecular Weight338.48 g/mol
Exact Mass338.22
IUPAC NameN-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-16-4-5-17(2)21(14-16)24-12-10-23(11-13-24)15-19-6-8-20(9-7-19)22-18(3)25/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1
InChIKeyCLHQBILZGJYOAD-UHFFFAOYSA-O
XLogP2.17
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 7440851
1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235
1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium
CID 7440725
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
CID 7446364
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 2244823
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide
CID 23881568
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
N-(4-acetamidophenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142213
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide (CID 6942850) is N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide?
The InChIKey is CLHQBILZGJYOAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O/c1-16-4-5-17(2)21(14-16)24-12-10-23(11-13-24)15-19-6-8-20(9-7-19)22-18(3)25/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1.
What are the key properties of N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide has a molecular weight of 338.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 6942850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).