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

C15H17Cl2N3O — CID 23724234

IUPACN-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)cc2)cc1.[Cl-]
InChIInChI=1S/C15H16ClN3O.ClH/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;1H
InChIKeyPBCQDPHTKYFCFZ-UHFFFAOYSA-N
MW326.23 g/mol
LogP-0.66
Rot. Bonds4

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

N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride (PubChem CID 23724234) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
PubChem CID23724234
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
SMILESCN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)cc2)cc1.[Cl-]
InChIInChI=1S/C15H16ClN3O.ClH/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;1H
InChIKeyPBCQDPHTKYFCFZ-UHFFFAOYSA-N
XLogP-0.66
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 5-0.66
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 chloride?
The IUPAC name of N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride (CID 23724234) is N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride is CN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)cc2)cc1.[Cl-].
What is the InChIKey of N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
The InChIKey is PBCQDPHTKYFCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O.ClH/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;1H.
What are the key properties of N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride?
N-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride has a molecular weight of 326.23 g/mol, XLogP of -0.66, 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 chloride is sourced from PubChem (CID 23724234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).