2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide

C22H16Cl2N4O4 — CID 3591047

IUPAC2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H16Cl2N4O4/c1-13(26-27-21(29)15-5-3-7-18(11-15)28(31)32)14-4-2-6-17(10-14)25-22(30)19-9-8-16(23)12-20(19)24/h2-12H,1H3,(H,25,30)(H,27,29)
InChIKeyJQVFKGUUVCVRAH-UHFFFAOYSA-N
MW471.30 g/mol
LogP5.31
Rot. Bonds6

About 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide

2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide (PubChem CID 3591047) has the molecular formula C22H16Cl2N4O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide
PubChem CID3591047
Molecular FormulaC22H16Cl2N4O4
Molecular Weight471.30 g/mol
Exact Mass470.05
IUPAC Name2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide
SMILESCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H16Cl2N4O4/c1-13(26-27-21(29)15-5-3-7-18(11-15)28(31)32)14-4-2-6-17(10-14)25-22(30)19-9-8-16(23)12-20(19)24/h2-12H,1H3,(H,25,30)(H,27,29)
InChIKeyJQVFKGUUVCVRAH-UHFFFAOYSA-N
XLogP5.31
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.30
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide
CID 6307189
N-[1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide
CID 5227167
2,4-dichloro-N-[3-[(Z)-N-[(3-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266105
2,4-dichloro-N-[3-[N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 5078107
3-[(3-chlorobenzoyl)amino]-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 86809585
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
2,4-dichloro-N-[4-[(Z)-N-[(3-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266458
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]naphthalene-1-carboxamide
CID 6117391
2,4-dichloro-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 3699366
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide (CID 3591047) is 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide is CC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide?
The InChIKey is JQVFKGUUVCVRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4/c1-13(26-27-21(29)15-5-3-7-18(11-15)28(31)32)14-4-2-6-17(10-14)25-22(30)19-9-8-16(23)12-20(19)24/h2-12H,1H3,(H,25,30)(H,27,29).
What are the key properties of 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide?
2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide has a molecular weight of 471.30 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 3591047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).