2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide

C22H30N4O2+2 — CID 9275156

IUPAC2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H28N4O2/c1-17-8-9-20(14-18(17)2)23-22(28)24-21(27)16-26-12-10-25(11-13-26)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H2,23,24,27,28)/p+2
InChIKeyPKWNWCKWNVPFFC-UHFFFAOYSA-P
MW382.51 g/mol
LogP-0.06
Rot. Bonds5

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 9275156) has the molecular formula C22H30N4O2+2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID9275156
Molecular FormulaC22H30N4O2+2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H28N4O2/c1-17-8-9-20(14-18(17)2)23-22(28)24-21(27)16-26-12-10-25(11-13-26)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H2,23,24,27,28)/p+2
InChIKeyPKWNWCKWNVPFFC-UHFFFAOYSA-P
XLogP-0.06
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8902512
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-naphthalen-2-ylacetamide
CID 2697461
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9443438
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]benzamide
CID 4296629
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8902431
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
CID 9114365
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
N-(3,4-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759293

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide (CID 9275156) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide is Cc1ccc(NC(=O)NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1C.
What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is PKWNWCKWNVPFFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28N4O2/c1-17-8-9-20(14-18(17)2)23-22(28)24-21(27)16-26-12-10-25(11-13-26)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H2,23,24,27,28)/p+2.
What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 382.51 g/mol, XLogP of -0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 9275156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).