2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate

C17H16N3O4- — CID 6876114

IUPAC2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O4/c1-12-2-6-14(7-3-12)19-17(23)20-18-10-13-4-8-15(9-5-13)24-11-16(21)22/h2-10H,11H2,1H3,(H,21,22)(H2,19,20,23)/p-1/b18-10+
InChIKeyDMNDCEHVDAUQRF-VCHYOVAHSA-M
MW326.33 g/mol
LogP1.28
Rot. Bonds6

About 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate

2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate (PubChem CID 6876114) has the molecular formula C17H16N3O4- and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
PubChem CID6876114
Molecular FormulaC17H16N3O4-
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O4/c1-12-2-6-14(7-3-12)19-17(23)20-18-10-13-4-8-15(9-5-13)24-11-16(21)22/h2-10H,11H2,1H3,(H,21,22)(H2,19,20,23)/p-1/b18-10+
InChIKeyDMNDCEHVDAUQRF-VCHYOVAHSA-M
XLogP1.28
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.28
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'}

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Related Compounds

2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410676
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410677
2-[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5453155
N-tert-butyl-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832282
1-(4-butoxyphenyl)-3-[(4-methoxyphenyl)methylideneamino]urea
CID 19165743
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
2-[4-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989742
N-(4-methylphenyl)-N'-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3695690
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8896208
2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9466108
N-(4-fluorophenyl)-2-[4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6091071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate (CID 6876114) is 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate is Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is DMNDCEHVDAUQRF-VCHYOVAHSA-M. The full InChI is InChI=1S/C17H17N3O4/c1-12-2-6-14(7-3-12)19-17(23)20-18-10-13-4-8-15(9-5-13)24-11-16(21)22/h2-10H,11H2,1H3,(H,21,22)(H2,19,20,23)/p-1/b18-10+.
What are the key properties of 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate?
2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 326.33 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 6876114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).