N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide

C18H22ClN2O+ — CID 8877328

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide
SMILESCCCc1cc[n+](CC(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClN2O/c1-2-3-15-9-12-21(13-10-15)14-18(22)20-11-8-16-4-6-17(19)7-5-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/p+1
InChIKeyIEZWZRVPCMRVAM-UHFFFAOYSA-O
MW317.84 g/mol
LogP2.94
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide (PubChem CID 8877328) has the molecular formula C18H22ClN2O+ and a molecular weight of 317.84 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide
PubChem CID8877328
Molecular FormulaC18H22ClN2O+
Molecular Weight317.84 g/mol
Exact Mass317.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide
SMILESCCCc1cc[n+](CC(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClN2O/c1-2-3-15-9-12-21(13-10-15)14-18(22)20-11-8-16-4-6-17(19)7-5-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/p+1
InChIKeyIEZWZRVPCMRVAM-UHFFFAOYSA-O
XLogP2.94
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 8859529
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
N-(3-methoxypropyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877383
N-[2-(4-chlorophenyl)ethyl]-3-(ethylamino)propanamide
CID 62836136
N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436
N-(2-phenylethyl)-2-pyridin-1-ium-1-ylacetamide
CID 13133471
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 8863393
2-(4-benzylpyridin-1-ium-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8860463
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 61259854
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide (CID 8877328) is N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide is CCCc1cc[n+](CC(=O)NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The InChIKey is IEZWZRVPCMRVAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O/c1-2-3-15-9-12-21(13-10-15)14-18(22)20-11-8-16-4-6-17(19)7-5-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/p+1.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide has a molecular weight of 317.84 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8877328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).