2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C23H32ClN3O+2 — CID 9258677

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O/c1-17(2)21-9-4-6-18(3)23(21)25-22(28)16-27-12-10-26(11-13-27)15-19-7-5-8-20(24)14-19/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,25,28)/p+2
InChIKeyGBRAQMUHCVUJGC-UHFFFAOYSA-P
MW401.98 g/mol
LogP1.69
Rot. Bonds6

About 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 9258677) has the molecular formula C23H32ClN3O+2 and a molecular weight of 401.98 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
PubChem CID9258677
Molecular FormulaC23H32ClN3O+2
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O/c1-17(2)21-9-4-6-18(3)23(21)25-22(28)16-27-12-10-26(11-13-27)15-19-7-5-8-20(24)14-19/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,25,28)/p+2
InChIKeyGBRAQMUHCVUJGC-UHFFFAOYSA-P
XLogP1.69
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 2652799
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8599686
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
CID 9258784
2-(4-methylpiperidin-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2655039
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 9258531
2-(4-chlorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2165744
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8744699
2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2653132
N-(3,5-dichlorophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954608

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 9258677) is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is GBRAQMUHCVUJGC-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H30ClN3O/c1-17(2)21-9-4-6-18(3)23(21)25-22(28)16-27-12-10-26(11-13-27)15-19-7-5-8-20(24)14-19/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,25,28)/p+2.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 401.98 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 9258677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).