[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate

C12H15N3O3 — CID 98042086

IUPAC[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O/N=C(\N)CC(N)=O)cc1
InChIInChI=1S/C12H15N3O3/c1-2-8-3-5-9(6-4-8)12(17)18-15-10(13)7-11(14)16/h3-6H,2,7H2,1H3,(H2,13,15)(H2,14,16)
InChIKeyWTJDWSVZKLRJRJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.55
Rot. Bonds5

About [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate

[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate (PubChem CID 98042086) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate.

Molecular Properties

Compound Name[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate
PubChem CID98042086
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O/N=C(\N)CC(N)=O)cc1
InChIInChI=1S/C12H15N3O3/c1-2-8-3-5-9(6-4-8)12(17)18-15-10(13)7-11(14)16/h3-6H,2,7H2,1H3,(H2,13,15)(H2,14,16)
InChIKeyWTJDWSVZKLRJRJ-UHFFFAOYSA-N
XLogP0.55
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.55
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

[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate
CID 133221301
1-(4-ethylphenyl)ethanone;propanamide
CID 142891370
[(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate
CID 100802202
N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 4-methoxybenzoate
CID 6279155
[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
CID 4211421
4-(4-ethylphenyl)benzamide
CID 53425878
(Z)-but-2-ene;4-ethylbenzamide
CID 143666599
propan-2-yl 4-ethylbenzoate
CID 583760
4-ethylbenzoyl iodide
CID 89147367
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate?
The IUPAC name of [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate (CID 98042086) is [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate.
What is the SMILES notation for [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate?
The canonical SMILES for [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate is CCc1ccc(C(=O)O/N=C(\N)CC(N)=O)cc1.
What is the InChIKey of [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate?
The InChIKey is WTJDWSVZKLRJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-8-3-5-9(6-4-8)12(17)18-15-10(13)7-11(14)16/h3-6H,2,7H2,1H3,(H2,13,15)(H2,14,16).
What are the key properties of [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate?
[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate has a molecular weight of 249.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate is sourced from PubChem (CID 98042086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).