4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline

C16H16Cl3N3 — CID 58987717

IUPAC4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline
SMILESCC/C(=N\Nc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1NC
InChIInChI=1S/C16H16Cl3N3/c1-3-14(12-8-10(17)4-6-15(12)20-2)21-22-16-7-5-11(18)9-13(16)19/h4-9,20,22H,3H2,1-2H3/b21-14+
InChIKeyDXTDZUMBGJEHHH-KGENOOAVSA-N
MW356.68 g/mol
LogP5.91
Rot. Bonds5

About 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline

4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline (PubChem CID 58987717) has the molecular formula C16H16Cl3N3 and a molecular weight of 356.68 g/mol. Its IUPAC name is 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline
PubChem CID58987717
Molecular FormulaC16H16Cl3N3
Molecular Weight356.68 g/mol
Exact Mass355.04
IUPAC Name4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline
SMILESCC/C(=N\Nc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1NC
InChIInChI=1S/C16H16Cl3N3/c1-3-14(12-8-10(17)4-6-15(12)20-2)21-22-16-7-5-11(18)9-13(16)19/h4-9,20,22H,3H2,1-2H3/b21-14+
InChIKeyDXTDZUMBGJEHHH-KGENOOAVSA-N
XLogP5.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.68
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline?
The IUPAC name of 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline (CID 58987717) is 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline.
What is the SMILES notation for 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline?
The canonical SMILES for 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline is CC/C(=N\Nc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1NC.
What is the InChIKey of 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline?
The InChIKey is DXTDZUMBGJEHHH-KGENOOAVSA-N. The full InChI is InChI=1S/C16H16Cl3N3/c1-3-14(12-8-10(17)4-6-15(12)20-2)21-22-16-7-5-11(18)9-13(16)19/h4-9,20,22H,3H2,1-2H3/b21-14+.
What are the key properties of 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline?
4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline has a molecular weight of 356.68 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline is sourced from PubChem (CID 58987717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).