[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate

C16H15ClN2O3 — CID 4210314

IUPAC[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ON=C(N)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O3/c1-21-14-4-2-3-12(10-14)16(20)22-19-15(18)9-11-5-7-13(17)8-6-11/h2-8,10H,9H2,1H3,(H2,18,19)
InChIKeyKIXXRBVAOHCCES-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.02
Rot. Bonds5

About [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate

[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate (PubChem CID 4210314) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate.

Molecular Properties

Compound Name[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate
PubChem CID4210314
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ON=C(N)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O3/c1-21-14-4-2-3-12(10-14)16(20)22-19-15(18)9-11-5-7-13(17)8-6-11/h2-8,10H,9H2,1H3,(H2,18,19)
InChIKeyKIXXRBVAOHCCES-UHFFFAOYSA-N
XLogP3.02
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate
CID 6386281
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 4-methoxybenzoate
CID 6279155
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 4994307
[2-(3-methoxyphenyl)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4087893
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(2,4-dimethoxyphenyl)acetate
CID 123284882
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 91972727
[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate
CID 4526677
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] furan-2-carboxylate
CID 2276392
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-phenylacetate
CID 3130761
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
CID 2889574

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate?
The IUPAC name of [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate (CID 4210314) is [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate.
What is the SMILES notation for [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate?
The canonical SMILES for [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate is COc1cccc(C(=O)ON=C(N)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate?
The InChIKey is KIXXRBVAOHCCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-21-14-4-2-3-12(10-14)16(20)22-19-15(18)9-11-5-7-13(17)8-6-11/h2-8,10H,9H2,1H3,(H2,18,19).
What are the key properties of [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate?
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate has a molecular weight of 318.76 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate is sourced from PubChem (CID 4210314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).