[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate

C18H19N3O3 — CID 133221301

IUPAC[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate
SMILESCC(=O)Nc1ccc(C/C(N)=N/OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H19N3O3/c1-12-3-7-15(8-4-12)18(23)24-21-17(19)11-14-5-9-16(10-6-14)20-13(2)22/h3-10H,11H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeyYJUNYJYMFBSOPT-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.63
Rot. Bonds5

About [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate

[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate (PubChem CID 133221301) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate
PubChem CID133221301
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate
SMILESCC(=O)Nc1ccc(C/C(N)=N/OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H19N3O3/c1-12-3-7-15(8-4-12)18(23)24-21-17(19)11-14-5-9-16(10-6-14)20-13(2)22/h3-10H,11H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeyYJUNYJYMFBSOPT-UHFFFAOYSA-N
XLogP2.63
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
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)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate
CID 100802202
[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
CID 4211421
methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]anilino]benzoate
CID 112988583
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
[(E)-1-aminopropan-2-ylideneamino] 4-methylbenzoate
CID 58684261
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 4-methoxybenzoate
CID 6279155
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
N-(4-methylphenyl)acetamide
CID 7684
[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate
CID 98042086
N-[4-[(4-acetamidophenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 2223178
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate?
The IUPAC name of [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate (CID 133221301) is [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate is CC(=O)Nc1ccc(C/C(N)=N/OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate?
The InChIKey is YJUNYJYMFBSOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-3-7-15(8-4-12)18(23)24-21-17(19)11-14-5-9-16(10-6-14)20-13(2)22/h3-10H,11H2,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate?
[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate has a molecular weight of 325.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 133221301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).