N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

C17H15Cl2N3O4 — CID 9417663

IUPACN-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCN(Cc1ccc(Cl)cc1Cl)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15Cl2N3O4/c1-21(10-12-5-6-13(18)8-15(12)19)16(23)9-20-17(24)11-3-2-4-14(7-11)22(25)26/h2-8H,9-10H2,1H3,(H,20,24)
InChIKeyCPGMRXOGZJKUMC-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.29
Rot. Bonds6

About N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 9417663) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID9417663
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC NameN-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCN(Cc1ccc(Cl)cc1Cl)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15Cl2N3O4/c1-21(10-12-5-6-13(18)8-15(12)19)16(23)9-20-17(24)11-3-2-4-14(7-11)22(25)26/h2-8H,9-10H2,1H3,(H,20,24)
InChIKeyCPGMRXOGZJKUMC-UHFFFAOYSA-N
XLogP3.29
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.29
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-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 31215613
3-chloro-N-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 41437401
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-chlorobenzamide
CID 31215623
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9140514
4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one
CID 157234645
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 4794792
N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 112810121
2-anilino-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 60683217
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 9417663) is N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is CN(Cc1ccc(Cl)cc1Cl)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is CPGMRXOGZJKUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c1-21(10-12-5-6-13(18)8-15(12)19)16(23)9-20-17(24)11-3-2-4-14(7-11)22(25)26/h2-8H,9-10H2,1H3,(H,20,24).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 396.23 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 9417663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).