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

C16H14Cl2N2O2 — CID 2941438

IUPAC[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H14Cl2N2O2/c1-10-2-5-12(6-3-10)16(21)22-20-15(19)9-11-4-7-13(17)14(18)8-11/h2-8H,9H2,1H3,(H2,19,20)
InChIKeyDBTCBKHBIMQLRG-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.97
Rot. Bonds4

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

[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate (PubChem CID 2941438) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate
PubChem CID2941438
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H14Cl2N2O2/c1-10-2-5-12(6-3-10)16(21)22-20-15(19)9-11-4-7-13(17)14(18)8-11/h2-8H,9H2,1H3,(H2,19,20)
InChIKeyDBTCBKHBIMQLRG-UHFFFAOYSA-N
XLogP3.97
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.97
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] 4-methylbenzoate?
The IUPAC name of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate (CID 2941438) is [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate?
The canonical SMILES for [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)ON=C(N)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate?
The InChIKey is DBTCBKHBIMQLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c1-10-2-5-12(6-3-10)16(21)22-20-15(19)9-11-4-7-13(17)14(18)8-11/h2-8H,9H2,1H3,(H2,19,20).
What are the key properties of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate?
[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-methylbenzoate has a molecular weight of 337.21 g/mol, XLogP of 3.97, 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] 4-methylbenzoate is sourced from PubChem (CID 2941438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).