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

C25H32N3O+ — CID 155615027

IUPAC2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2cccc(C#N)c2)CCCCC1
InChIInChI=1S/C25H31N3O/c1-4-23(25(29)27-24-19(2)10-8-11-20(24)3)28(14-6-5-7-15-28)18-22-13-9-12-21(16-22)17-26/h8-13,16,23H,4-7,14-15,18H2,1-3H3/p+1
InChIKeyYKTHKEHBICDOMU-UHFFFAOYSA-O
MW390.55 g/mol
LogP5.09
Rot. Bonds6

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

2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide (PubChem CID 155615027) has the molecular formula C25H32N3O+ and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
PubChem CID155615027
Molecular FormulaC25H32N3O+
Molecular Weight390.55 g/mol
Exact Mass390.25
IUPAC Name2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2cccc(C#N)c2)CCCCC1
InChIInChI=1S/C25H31N3O/c1-4-23(25(29)27-24-19(2)10-8-11-20(24)3)28(14-6-5-7-15-28)18-22-13-9-12-21(16-22)17-26/h8-13,16,23H,4-7,14-15,18H2,1-3H3/p+1
InChIKeyYKTHKEHBICDOMU-UHFFFAOYSA-O
XLogP5.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.09
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

bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate
CID 155100257
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
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
4-[[1-[1-(2,6-dimethylphenyl)-2-oxopentan-3-yl]piperidin-1-ium-1-yl]methyl]benzonitrile;yttrium
CID 159999633
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
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
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide?
The IUPAC name of 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide (CID 155615027) is 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide.
What is the SMILES notation for 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide?
The canonical SMILES for 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide is CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2cccc(C#N)c2)CCCCC1.
What is the InChIKey of 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide?
The InChIKey is YKTHKEHBICDOMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31N3O/c1-4-23(25(29)27-24-19(2)10-8-11-20(24)3)28(14-6-5-7-15-28)18-22-13-9-12-21(16-22)17-26/h8-13,16,23H,4-7,14-15,18H2,1-3H3/p+1.
What are the key properties of 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide?
2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 390.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 155615027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).