2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide

C25H35BrN2O — CID 155100270

IUPAC2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C)[N+]1(Cc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C25H34N2O.BrH/c1-5-23(25(28)26-24-20(3)16-19(2)17-21(24)4)27(14-10-7-11-15-27)18-22-12-8-6-9-13-22;/h6,8-9,12-13,16-17,23H,5,7,10-11,14-15,18H2,1-4H3;1H
InChIKeyYCSLEPPDKTZHSQ-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.53
Rot. Bonds6

About 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide

2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide (PubChem CID 155100270) has the molecular formula C25H35BrN2O and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide.

Molecular Properties

Compound Name2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
PubChem CID155100270
Molecular FormulaC25H35BrN2O
Molecular Weight459.47 g/mol
Exact Mass458.19
IUPAC Name2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C)[N+]1(Cc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C25H34N2O.BrH/c1-5-23(25(28)26-24-20(3)16-19(2)17-21(24)4)27(14-10-7-11-15-27)18-22-12-8-6-9-13-22;/h6,8-9,12-13,16-17,23H,5,7,10-11,14-15,18H2,1-4H3;1H
InChIKeyYCSLEPPDKTZHSQ-UHFFFAOYSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-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-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615027
N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide
CID 155614984
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155615028
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155100164
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
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 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide?
The IUPAC name of 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide (CID 155100270) is 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide.
What is the SMILES notation for 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide?
The canonical SMILES for 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide is CCC(C(=O)Nc1c(C)cc(C)cc1C)[N+]1(Cc2ccccc2)CCCCC1.[Br-].
What is the InChIKey of 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide?
The InChIKey is YCSLEPPDKTZHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O.BrH/c1-5-23(25(28)26-24-20(3)16-19(2)17-21(24)4)27(14-10-7-11-15-27)18-22-12-8-6-9-13-22;/h6,8-9,12-13,16-17,23H,5,7,10-11,14-15,18H2,1-4H3;1H.
What are the key properties of 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide?
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide has a molecular weight of 459.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide is sourced from PubChem (CID 155100270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).