N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide

C16H16ClN3O3 — CID 133287924

IUPACN-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16ClN3O3/c1-11(21)19-14-5-2-12(3-6-14)8-9-18-15-7-4-13(17)10-16(15)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyXUUZXEVUYXTZSD-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.86
Rot. Bonds6

About N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide

N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide (PubChem CID 133287924) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
PubChem CID133287924
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC NameN-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16ClN3O3/c1-11(21)19-14-5-2-12(3-6-14)8-9-18-15-7-4-13(17)10-16(15)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyXUUZXEVUYXTZSD-UHFFFAOYSA-N
XLogP3.86
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.86
H-Bond Donors ≤ 52
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-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
2-[2-(4-chloro-2-nitroanilino)ethylamino]ethanol;hydrochloride
CID 172885968
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
CID 3267348

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide (CID 133287924) is N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCNc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide?
The InChIKey is XUUZXEVUYXTZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-11(21)19-14-5-2-12(3-6-14)8-9-18-15-7-4-13(17)10-16(15)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide?
N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide has a molecular weight of 333.78 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide is sourced from PubChem (CID 133287924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).