2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide

C22H30ClN3O+2 — CID 8744699

IUPAC2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)c2ccccc2Cl)CC1
InChIInChI=1S/C22H28ClN3O/c1-16-7-6-8-17(2)22(16)24-21(27)15-25-11-13-26(14-12-25)18(3)19-9-4-5-10-20(19)23/h4-10,18H,11-15H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyYKESTSWCCMKWCC-SFHVURJKSA-P
MW387.96 g/mol
LogP1.44
Rot. Bonds5

About 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 8744699) has the molecular formula C22H30ClN3O+2 and a molecular weight of 387.96 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID8744699
Molecular FormulaC22H30ClN3O+2
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)c2ccccc2Cl)CC1
InChIInChI=1S/C22H28ClN3O/c1-16-7-6-8-17(2)22(16)24-21(27)15-25-11-13-26(14-12-25)18(3)19-9-4-5-10-20(19)23/h4-10,18H,11-15H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyYKESTSWCCMKWCC-SFHVURJKSA-P
XLogP1.44
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
N-(2-methyl-6-propan-2-ylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 2652799
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
2-(4-methylpiperidin-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2655039
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
N-(2,6-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8917471
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 8744699) is 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is YKESTSWCCMKWCC-SFHVURJKSA-P. The full InChI is InChI=1S/C22H28ClN3O/c1-16-7-6-8-17(2)22(16)24-21(27)15-25-11-13-26(14-12-25)18(3)19-9-4-5-10-20(19)23/h4-10,18H,11-15H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 387.96 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 8744699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).