N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide

C18H16Cl2N4O4 — CID 3891908

IUPACN-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C18H16Cl2N4O4/c1-11-2-4-13(9-15(11)20)22-17(25)6-7-18(26)23-21-10-12-3-5-14(19)16(8-12)24(27)28/h2-5,8-10H,6-7H2,1H3,(H,22,25)(H,23,26)
InChIKeyBXHGXODCHJSIAE-UHFFFAOYSA-N
MW423.26 g/mol
LogP4.08
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide

N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide (PubChem CID 3891908) has the molecular formula C18H16Cl2N4O4 and a molecular weight of 423.26 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
PubChem CID3891908
Molecular FormulaC18H16Cl2N4O4
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C18H16Cl2N4O4/c1-11-2-4-13(9-15(11)20)22-17(25)6-7-18(26)23-21-10-12-3-5-14(19)16(8-12)24(27)28/h2-5,8-10H,6-7H2,1H3,(H,22,25)(H,23,26)
InChIKeyBXHGXODCHJSIAE-UHFFFAOYSA-N
XLogP4.08
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 54.08
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-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4679765
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methylaniline
CID 18269387
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
N-(3-chloro-4-methylphenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]oxamide
CID 135813949
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143782
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 25247253
N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3282009
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
CID 5005941
N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4211406

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide (CID 3891908) is N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide is Cc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is BXHGXODCHJSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O4/c1-11-2-4-13(9-15(11)20)22-17(25)6-7-18(26)23-21-10-12-3-5-14(19)16(8-12)24(27)28/h2-5,8-10H,6-7H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide?
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 423.26 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3891908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).