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

C17H15Cl2N3O4 — CID 9418656

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15Cl2N3O4/c1-10-3-4-11(7-15(10)22(25)26)17(24)21(2)9-16(23)20-12-5-6-13(18)14(19)8-12/h3-8H,9H2,1-2H3,(H,20,23)
InChIKeyGTBBZUTUNATMEI-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.92
Rot. Bonds5

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

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide (PubChem CID 9418656) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
PubChem CID9418656
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15Cl2N3O4/c1-10-3-4-11(7-15(10)22(25)26)17(24)21(2)9-16(23)20-12-5-6-13(18)14(19)8-12/h3-8H,9H2,1-2H3,(H,20,23)
InChIKeyGTBBZUTUNATMEI-UHFFFAOYSA-N
XLogP3.92
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.92
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-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 31182781
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 18112252
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-iodo-N-methylbenzamide
CID 31182819
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9438078
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonylbenzamide
CID 9418661
4-(carbamoylamino)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 30091289
4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide
CID 9182724
ethyl N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]carbamate
CID 31183062
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 112791866
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 40604160

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide (CID 9418656) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide is Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide?
The InChIKey is GTBBZUTUNATMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c1-10-3-4-11(7-15(10)22(25)26)17(24)21(2)9-16(23)20-12-5-6-13(18)14(19)8-12/h3-8H,9H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide has a molecular weight of 396.23 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 9418656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).