N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide

C25H35N2O2+ — CID 155100164

IUPACN-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccccc2OC)CCCCC1
InChIInChI=1S/C25H34N2O2/c1-5-22(25(28)26-24-19(2)12-11-13-20(24)3)27(16-9-6-10-17-27)18-21-14-7-8-15-23(21)29-4/h7-8,11-15,22H,5-6,9-10,16-18H2,1-4H3/p+1
InChIKeyLLDLMVNFEUIYBT-UHFFFAOYSA-O
MW395.57 g/mol
LogP5.23
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide

N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide (PubChem CID 155100164) has the molecular formula C25H35N2O2+ and a molecular weight of 395.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
PubChem CID155100164
Molecular FormulaC25H35N2O2+
Molecular Weight395.57 g/mol
Exact Mass395.27
IUPAC NameN-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccccc2OC)CCCCC1
InChIInChI=1S/C25H34N2O2/c1-5-22(25(28)26-24-19(2)12-11-13-20(24)3)27(16-9-6-10-17-27)18-21-14-7-8-15-23(21)29-4/h7-8,11-15,22H,5-6,9-10,16-18H2,1-4H3/p+1
InChIKeyLLDLMVNFEUIYBT-UHFFFAOYSA-O
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.23
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

N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155615028
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004
N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide
CID 155614984
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
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
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
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide (CID 155100164) is N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide is CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccccc2OC)CCCCC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide?
The InChIKey is LLDLMVNFEUIYBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N2O2/c1-5-22(25(28)26-24-19(2)12-11-13-20(24)3)27(16-9-6-10-17-27)18-21-14-7-8-15-23(21)29-4/h7-8,11-15,22H,5-6,9-10,16-18H2,1-4H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide?
N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide has a molecular weight of 395.57 g/mol, XLogP of 5.23, 7 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-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide is sourced from PubChem (CID 155100164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).