N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide

C20H30N3O+ — CID 155692392

IUPACN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
SMILESCCCC(C(=O)Nc1c(C)cc(C#N)cc1C)[N+]1(C)CCCCC1
InChIInChI=1S/C20H29N3O/c1-5-9-18(23(4)10-7-6-8-11-23)20(24)22-19-15(2)12-17(14-21)13-16(19)3/h12-13,18H,5-11H2,1-4H3/p+1
InChIKeySFLUUBGPLPGPHU-UHFFFAOYSA-O
MW328.48 g/mol
LogP3.91
Rot. Bonds5

About N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide

N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide (PubChem CID 155692392) has the molecular formula C20H30N3O+ and a molecular weight of 328.48 g/mol. Its IUPAC name is N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide.

Molecular Properties

Compound NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
PubChem CID155692392
Molecular FormulaC20H30N3O+
Molecular Weight328.48 g/mol
Exact Mass328.24
IUPAC NameN-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
SMILESCCCC(C(=O)Nc1c(C)cc(C#N)cc1C)[N+]1(C)CCCCC1
InChIInChI=1S/C20H29N3O/c1-5-9-18(23(4)10-7-6-8-11-23)20(24)22-19-15(2)12-17(14-21)13-16(19)3/h12-13,18H,5-11H2,1-4H3/p+1
InChIKeySFLUUBGPLPGPHU-UHFFFAOYSA-O
XLogP3.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.91
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

ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
CID 155693361
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
CID 158588528
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793
cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate
CID 155692959
2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615027
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide?
The IUPAC name of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide (CID 155692392) is N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide.
What is the SMILES notation for N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide?
The canonical SMILES for N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide is CCCC(C(=O)Nc1c(C)cc(C#N)cc1C)[N+]1(C)CCCCC1.
What is the InChIKey of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide?
The InChIKey is SFLUUBGPLPGPHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N3O/c1-5-9-18(23(4)10-7-6-8-11-23)20(24)22-19-15(2)12-17(14-21)13-16(19)3/h12-13,18H,5-11H2,1-4H3/p+1.
What are the key properties of N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide?
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide has a molecular weight of 328.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide is sourced from PubChem (CID 155692392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).