2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide

C24H32ClN2O+ — CID 155615004

IUPAC2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C24H31ClN2O/c1-4-22(24(28)26-23-18(2)9-8-10-19(23)3)27(15-6-5-7-16-27)17-20-11-13-21(25)14-12-20/h8-14,22H,4-7,15-17H2,1-3H3/p+1
InChIKeyQDMGDSBODBDFJG-UHFFFAOYSA-O
MW399.99 g/mol
LogP5.87
Rot. Bonds6

About 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide

2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide (PubChem CID 155615004) has the molecular formula C24H32ClN2O+ and a molecular weight of 399.99 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
PubChem CID155615004
Molecular FormulaC24H32ClN2O+
Molecular Weight399.99 g/mol
Exact Mass399.22
IUPAC Name2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C24H31ClN2O/c1-4-22(24(28)26-23-18(2)9-8-10-19(23)3)27(15-6-5-7-16-27)17-20-11-13-21(25)14-12-20/h8-14,22H,4-7,15-17H2,1-3H3/p+1
InChIKeyQDMGDSBODBDFJG-UHFFFAOYSA-O
XLogP5.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.99
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide (CID 155615004) is 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide is CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide?
The InChIKey is QDMGDSBODBDFJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31ClN2O/c1-4-22(24(28)26-23-18(2)9-8-10-19(23)3)27(15-6-5-7-16-27)17-20-11-13-21(25)14-12-20/h8-14,22H,4-7,15-17H2,1-3H3/p+1.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide?
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 399.99 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 155615004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).