methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C20H21N3O5 — CID 25250592

IUPACmethyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H21N3O5/c1-14-4-3-5-16(10-14)20(26)21-12-18(24)23-22-11-15-6-8-17(9-7-15)28-13-19(25)27-2/h3-11H,12-13H2,1-2H3,(H,21,26)(H,23,24)/b22-11+
InChIKeyZZIPMKVUWHBXDC-SSDVNMTOSA-N
MW383.40 g/mol
LogP1.43
Rot. Bonds8

About methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 25250592) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID25250592
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Namemethyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H21N3O5/c1-14-4-3-5-16(10-14)20(26)21-12-18(24)23-22-11-15-6-8-17(9-7-15)28-13-19(25)27-2/h3-11H,12-13H2,1-2H3,(H,21,26)(H,23,24)/b22-11+
InChIKeyZZIPMKVUWHBXDC-SSDVNMTOSA-N
XLogP1.43
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4036375
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073993
N-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135615922
N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135613300
N-[2-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 6105640
N-[2-[2-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 3438139
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
4-[(Z)-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6029442
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
N-[2-[2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4229832
N-[(4-ethoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 689841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 25250592) is methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is ZZIPMKVUWHBXDC-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-14-4-3-5-16(10-14)20(26)21-12-18(24)23-22-11-15-6-8-17(9-7-15)28-13-19(25)27-2/h3-11H,12-13H2,1-2H3,(H,21,26)(H,23,24)/b22-11+.
What are the key properties of methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 383.40 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 25250592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).