[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate

C18H19N3O4 — CID 6872510

IUPAC[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
SMILESCCOc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19N3O4/c1-3-24-16-10-13(11-20-21-18(19)23)6-9-15(16)25-17(22)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H3,19,21,23)/b20-11+
InChIKeyKXSZGQQBKQIXBT-RGVLZGJSSA-N
MW341.37 g/mol
LogP2.62
Rot. Bonds6

About [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate

[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate (PubChem CID 6872510) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
PubChem CID6872510
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
SMILESCCOc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19N3O4/c1-3-24-16-10-13(11-20-21-18(19)23)6-9-15(16)25-17(22)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H3,19,21,23)/b20-11+
InChIKeyKXSZGQQBKQIXBT-RGVLZGJSSA-N
XLogP2.62
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate (CID 6872510) is [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate is CCOc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate?
The InChIKey is KXSZGQQBKQIXBT-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-3-24-16-10-13(11-20-21-18(19)23)6-9-15(16)25-17(22)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H3,19,21,23)/b20-11+.
What are the key properties of [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate?
[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate has a molecular weight of 341.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 6872510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).