4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide

C16H14Cl2N4O4 — CID 9182724

IUPAC4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2N4O4/c1-21(8-15(23)20-10-3-4-11(17)12(18)7-10)13-5-2-9(16(19)24)6-14(13)22(25)26/h2-7H,8H2,1H3,(H2,19,24)(H,20,23)
InChIKeyVJCLRKAJQKLIFJ-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.08
Rot. Bonds6

About 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide

4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide (PubChem CID 9182724) has the molecular formula C16H14Cl2N4O4 and a molecular weight of 397.22 g/mol. Its IUPAC name is 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide
PubChem CID9182724
Molecular FormulaC16H14Cl2N4O4
Molecular Weight397.22 g/mol
Exact Mass396.04
IUPAC Name4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2N4O4/c1-21(8-15(23)20-10-3-4-11(17)12(18)7-10)13-5-2-9(16(19)24)6-14(13)22(25)26/h2-7H,8H2,1H3,(H2,19,24)(H,20,23)
InChIKeyVJCLRKAJQKLIFJ-UHFFFAOYSA-N
XLogP3.08
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9418656
4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46560138
2-(4-chloro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183842
2-(4-fluoro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183880
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955
2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
CID 26454015
2-(4-acetyl-N-methyl-2-nitroanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 9181628
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 31182781
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
4-(carbamoylamino)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 30091289

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide?
The IUPAC name of 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide (CID 9182724) is 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide?
The InChIKey is VJCLRKAJQKLIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O4/c1-21(8-15(23)20-10-3-4-11(17)12(18)7-10)13-5-2-9(16(19)24)6-14(13)22(25)26/h2-7H,8H2,1H3,(H2,19,24)(H,20,23).
What are the key properties of 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide?
4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide has a molecular weight of 397.22 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide is sourced from PubChem (CID 9182724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).