[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate

C17H16Cl2N2O2 — CID 2184676

IUPAC[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)Cc2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C17H16Cl2N2O2/c1-10-3-5-13(7-11(10)2)17(22)23-21-16(20)9-12-4-6-14(18)15(19)8-12/h3-8H,9H2,1-2H3,(H2,20,21)
InChIKeyADKHASUKWMBHGS-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.28
Rot. Bonds4

About [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate

[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate (PubChem CID 2184676) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate
PubChem CID2184676
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)Cc2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C17H16Cl2N2O2/c1-10-3-5-13(7-11(10)2)17(22)23-21-16(20)9-12-4-6-14(18)15(19)8-12/h3-8H,9H2,1-2H3,(H2,20,21)
InChIKeyADKHASUKWMBHGS-UHFFFAOYSA-N
XLogP4.28
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate?
The IUPAC name of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate (CID 2184676) is [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate.
What is the SMILES notation for [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate?
The canonical SMILES for [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate is Cc1ccc(C(=O)ON=C(N)Cc2ccc(Cl)c(Cl)c2)cc1C.
What is the InChIKey of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate?
The InChIKey is ADKHASUKWMBHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-10-3-5-13(7-11(10)2)17(22)23-21-16(20)9-12-4-6-14(18)15(19)8-12/h3-8H,9H2,1-2H3,(H2,20,21).
What are the key properties of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate?
[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate has a molecular weight of 351.23 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 3,4-dimethylbenzoate is sourced from PubChem (CID 2184676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).