N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide

C18H30N3O+ — CID 8582982

IUPACN-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H29N3O/c1-4-5-9-19-18(22)14-20-10-12-21(13-11-20)17-8-6-7-15(2)16(17)3/h6-8H,4-5,9-14H2,1-3H3,(H,19,22)/p+1
InChIKeyHLAISFSAJUUDKG-UHFFFAOYSA-O
MW304.46 g/mol
LogP0.92
Rot. Bonds6

About N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide

N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8582982) has the molecular formula C18H30N3O+ and a molecular weight of 304.46 g/mol. Its IUPAC name is N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8582982
Molecular FormulaC18H30N3O+
Molecular Weight304.46 g/mol
Exact Mass304.24
IUPAC NameN-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H29N3O/c1-4-5-9-19-18(22)14-20-10-12-21(13-11-20)17-8-6-7-15(2)16(17)3/h6-8H,4-5,9-14H2,1-3H3,(H,19,22)/p+1
InChIKeyHLAISFSAJUUDKG-UHFFFAOYSA-O
XLogP0.92
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8725268
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582654
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582796
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetamide
CID 9347106
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582830

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide (CID 8582982) is N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide is CCCCNC(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is HLAISFSAJUUDKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O/c1-4-5-9-19-18(22)14-20-10-12-21(13-11-20)17-8-6-7-15(2)16(17)3/h6-8H,4-5,9-14H2,1-3H3,(H,19,22)/p+1.
What are the key properties of N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 304.46 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8582982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).