2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide

C22H17Cl2N3O4 — CID 26454015

IUPAC2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17Cl2N3O4/c1-26(13-20(28)25-21-16(23)8-5-9-17(21)24)18-11-10-15(12-19(18)27(30)31)22(29)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,25,28)
InChIKeyLKBKPWVDICWOEU-UHFFFAOYSA-N
MW458.30 g/mol
LogP5.21
Rot. Bonds7

About 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide

2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide (PubChem CID 26454015) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
PubChem CID26454015
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17Cl2N3O4/c1-26(13-20(28)25-21-16(23)8-5-9-17(21)24)18-11-10-15(12-19(18)27(30)31)22(29)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,25,28)
InChIKeyLKBKPWVDICWOEU-UHFFFAOYSA-N
XLogP5.21
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide
CID 26454011
4-amino-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 27807402
4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide
CID 9182724
2-(4-chloro-N-methyl-2-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185746
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 24553223
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
2-(4-benzoyl-N-ethyl-2-nitroanilino)-N-(2-methoxyphenyl)acetamide
CID 55346842
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 40605982
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
2-(4-benzoyl-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9184491
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144
[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 47026025

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide (CID 26454015) is 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is LKBKPWVDICWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c1-26(13-20(28)25-21-16(23)8-5-9-17(21)24)18-11-10-15(12-19(18)27(30)31)22(29)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,25,28).
What are the key properties of 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide?
2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 458.30 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 26454015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).