[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate

C17H17ClN2O4 — CID 6386281

IUPAC[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O/N=C(/N)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN2O4/c1-22-14-8-12(9-15(10-14)23-2)17(21)24-20-16(19)7-11-3-5-13(18)6-4-11/h3-6,8-10H,7H2,1-2H3,(H2,19,20)
InChIKeyAHYGMFQTVDPEAA-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.03
Rot. Bonds6

About [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate

[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate (PubChem CID 6386281) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate
PubChem CID6386281
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O/N=C(/N)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN2O4/c1-22-14-8-12(9-15(10-14)23-2)17(21)24-20-16(19)7-11-3-5-13(18)6-4-11/h3-6,8-10H,7H2,1-2H3,(H2,19,20)
InChIKeyAHYGMFQTVDPEAA-UHFFFAOYSA-N
XLogP3.03
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate with MolForge

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Related Compounds

[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate
CID 4210314
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 4-methoxybenzoate
CID 6279155
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 91972727
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 4994307
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(2,4-dimethoxyphenyl)acetate
CID 123284882
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] furan-2-carboxylate
CID 2276392
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
CID 4211421
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
CID 164870384
[[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-phenylacetate
CID 3130761
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate?
The IUPAC name of [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate (CID 6386281) is [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate?
The canonical SMILES for [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)O/N=C(/N)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate?
The InChIKey is AHYGMFQTVDPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-22-14-8-12(9-15(10-14)23-2)17(21)24-20-16(19)7-11-3-5-13(18)6-4-11/h3-6,8-10H,7H2,1-2H3,(H2,19,20).
What are the key properties of [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate?
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate has a molecular weight of 348.79 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate is sourced from PubChem (CID 6386281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).