N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide

C16H18ClN4O3+ — CID 9112894

IUPACN-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)c1[nH+]cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O3/c1-3-20(16-14(21(23)24)5-4-8-18-16)10-15(22)19-13-9-12(17)7-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,22)/p+1
InChIKeyAMKVDAIJTGFUDF-UHFFFAOYSA-O
MW349.80 g/mol
LogP2.84
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide

N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide (PubChem CID 9112894) has the molecular formula C16H18ClN4O3+ and a molecular weight of 349.80 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide
PubChem CID9112894
Molecular FormulaC16H18ClN4O3+
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)c1[nH+]cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O3/c1-3-20(16-14(21(23)24)5-4-8-18-16)10-15(22)19-13-9-12(17)7-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,22)/p+1
InChIKeyAMKVDAIJTGFUDF-UHFFFAOYSA-O
XLogP2.84
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[methyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide
CID 9195246
N-(5-chloro-2-methylphenyl)-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115573461
2-[[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9433109
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide
CID 60538409
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
2-[[2-(benzhydrylamino)-2-oxoethyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 16554961
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18135124
methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylamino]acetate
CID 60660360
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,4-dimethylphenyl)acetamide
CID 8780400
2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 27267674

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide (CID 9112894) is N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)c1[nH+]cccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide?
The InChIKey is AMKVDAIJTGFUDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17ClN4O3/c1-3-20(16-14(21(23)24)5-4-8-18-16)10-15(22)19-13-9-12(17)7-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,22)/p+1.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide?
N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide has a molecular weight of 349.80 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide is sourced from PubChem (CID 9112894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).