2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide

C20H17ClN3O3+ — CID 8859525

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
SMILESO=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O3/c21-17-6-7-19(24(26)27)18(13-17)22-20(25)14-23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2/p+1
InChIKeyWUTSMTIOLMZWBZ-UHFFFAOYSA-O
MW382.83 g/mol
LogP3.77
Rot. Bonds6

About 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide

2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide (PubChem CID 8859525) has the molecular formula C20H17ClN3O3+ and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
PubChem CID8859525
Molecular FormulaC20H17ClN3O3+
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
SMILESO=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O3/c21-17-6-7-19(24(26)27)18(13-17)22-20(25)14-23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2/p+1
InChIKeyWUTSMTIOLMZWBZ-UHFFFAOYSA-O
XLogP3.77
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8828624
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304248
2-(4-benzylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 8859529
N-(5-chloro-2-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393376
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
N-(4-bromo-2-fluorophenyl)-2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetamide
CID 2480406
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393379
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 9223655
2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-chloro-2-fluorophenyl)acetamide
CID 8859201
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
2-[[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9433109

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide (CID 8859525) is 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide is O=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The InChIKey is WUTSMTIOLMZWBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16ClN3O3/c21-17-6-7-19(24(26)27)18(13-17)22-20(25)14-23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2/p+1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide has a molecular weight of 382.83 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide is sourced from PubChem (CID 8859525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).