N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide

C16H11Cl4N3O4 — CID 20562807

IUPACN-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)NCc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H11Cl4N3O4/c17-9-4-11(19)13(5-10(9)18)22-16(25)6-15(24)21-7-8-1-2-14(23(26)27)12(20)3-8/h1-5H,6-7H2,(H,21,24)(H,22,25)
InChIKeyPSPXGEQRQYQDMR-UHFFFAOYSA-N
MW451.09 g/mol
LogP4.85
Rot. Bonds6

About N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide

N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide (PubChem CID 20562807) has the molecular formula C16H11Cl4N3O4 and a molecular weight of 451.09 g/mol. Its IUPAC name is N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide.

Molecular Properties

Compound NameN-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide
PubChem CID20562807
Molecular FormulaC16H11Cl4N3O4
Molecular Weight451.09 g/mol
Exact Mass448.95
IUPAC NameN-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)NCc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H11Cl4N3O4/c17-9-4-11(19)13(5-10(9)18)22-16(25)6-15(24)21-7-8-1-2-14(23(26)27)12(20)3-8/h1-5H,6-7H2,(H,21,24)(H,22,25)
InChIKeyPSPXGEQRQYQDMR-UHFFFAOYSA-N
XLogP4.85
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.09
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide
CID 20562801
N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784
2-(2,4-dinitrophenyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 4628926
2-cyano-N-(2,5-dichloro-4-nitrophenyl)acetamide
CID 168520132
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
2-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 711434
2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
CID 151045899
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
2-(4-fluorophenyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 797745
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 40669347
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide?
The IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide (CID 20562807) is N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide.
What is the SMILES notation for N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide?
The canonical SMILES for N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide is O=C(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)NCc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide?
The InChIKey is PSPXGEQRQYQDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4N3O4/c17-9-4-11(19)13(5-10(9)18)22-16(25)6-15(24)21-7-8-1-2-14(23(26)27)12(20)3-8/h1-5H,6-7H2,(H,21,24)(H,22,25).
What are the key properties of N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide?
N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide has a molecular weight of 451.09 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide is sourced from PubChem (CID 20562807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).