N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide

C22H31N2OS+ — CID 155614984

IUPACN-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccsc2)CCCCC1
InChIInChI=1S/C22H30N2OS/c1-4-20(22(25)23-21-17(2)9-8-10-18(21)3)24(12-6-5-7-13-24)15-19-11-14-26-16-19/h8-11,14,16,20H,4-7,12-13,15H2,1-3H3/p+1
InChIKeyWGCYJZRYNGOUGB-UHFFFAOYSA-O
MW371.57 g/mol
LogP5.28
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide

N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide (PubChem CID 155614984) has the molecular formula C22H31N2OS+ and a molecular weight of 371.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide
PubChem CID155614984
Molecular FormulaC22H31N2OS+
Molecular Weight371.57 g/mol
Exact Mass371.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccsc2)CCCCC1
InChIInChI=1S/C22H30N2OS/c1-4-20(22(25)23-21-17(2)9-8-10-18(21)3)24(12-6-5-7-13-24)15-19-11-14-26-16-19/h8-11,14,16,20H,4-7,12-13,15H2,1-3H3/p+1
InChIKeyWGCYJZRYNGOUGB-UHFFFAOYSA-O
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004
bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate
CID 155100257
2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615027
N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155615028
N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155100164
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593
2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 161469239
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 158460729
N-(2-ethyl-6-methylphenyl)-2-thiophen-3-ylacetamide
CID 2603904
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide (CID 155614984) is N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide is CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccsc2)CCCCC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide?
The InChIKey is WGCYJZRYNGOUGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2OS/c1-4-20(22(25)23-21-17(2)9-8-10-18(21)3)24(12-6-5-7-13-24)15-19-11-14-26-16-19/h8-11,14,16,20H,4-7,12-13,15H2,1-3H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide?
N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide has a molecular weight of 371.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide is sourced from PubChem (CID 155614984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).