N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide

C15H17ClN3O+ — CID 3165618

IUPACN-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H16ClN3O/c1-18(2)14-7-9-19(10-8-14)11-15(20)17-13-5-3-12(16)4-6-13/h3-10H,11H2,1-2H3/p+1
InChIKeyRUKVAUPGUMICFN-UHFFFAOYSA-O
MW290.77 g/mol
LogP2.33
Rot. Bonds4

About N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide

N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide (PubChem CID 3165618) has the molecular formula C15H17ClN3O+ and a molecular weight of 290.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
PubChem CID3165618
Molecular FormulaC15H17ClN3O+
Molecular Weight290.77 g/mol
Exact Mass290.11
IUPAC NameN-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H16ClN3O/c1-18(2)14-7-9-19(10-8-14)11-15(20)17-13-5-3-12(16)4-6-13/h3-10H,11H2,1-2H3/p+1
InChIKeyRUKVAUPGUMICFN-UHFFFAOYSA-O
XLogP2.33
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide (CID 3165618) is N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide is CN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide?
The InChIKey is RUKVAUPGUMICFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16ClN3O/c1-18(2)14-7-9-19(10-8-14)11-15(20)17-13-5-3-12(16)4-6-13/h3-10H,11H2,1-2H3/p+1.
What are the key properties of N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide?
N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide has a molecular weight of 290.77 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 3165618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).