[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

C17H17N3O4 — CID 3742555

IUPAC[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(N)=O)cc2)cc1
InChIInChI=1S/C17H17N3O4/c1-2-23-14-9-5-13(6-10-14)16(21)24-15-7-3-12(4-8-15)11-19-20-17(18)22/h3-11H,2H2,1H3,(H3,18,20,22)
InChIKeyPTVCKBYDECGKNB-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.31
Rot. Bonds6

About [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3742555) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
PubChem CID3742555
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(N)=O)cc2)cc1
InChIInChI=1S/C17H17N3O4/c1-2-23-14-9-5-13(6-10-14)16(21)24-15-7-3-12(4-8-15)11-19-20-17(18)22/h3-11H,2H2,1H3,(H3,18,20,22)
InChIKeyPTVCKBYDECGKNB-UHFFFAOYSA-N
XLogP2.31
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.31
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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Related Compounds

[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5416155
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3809444
[4-[(E)-hydroxyiminomethyl]phenyl] 4-ethoxybenzoate
CID 177398517
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5007447
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (CID 3742555) is [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(N)=O)cc2)cc1.
What is the InChIKey of [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is PTVCKBYDECGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-2-23-14-9-5-13(6-10-14)16(21)24-15-7-3-12(4-8-15)11-19-20-17(18)22/h3-11H,2H2,1H3,(H3,18,20,22).
What are the key properties of [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 327.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3742555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).