methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate

C23H26ClN3O5 — CID 126022447

IUPACmethyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O5/c1-15(2)12-20(26-21(28)14-32-19-10-8-18(24)9-11-19)22(29)27-25-13-16-4-6-17(7-5-16)23(30)31-3/h4-11,13,15,20H,12,14H2,1-3H3,(H,26,28)(H,27,29)/b25-13-/t20-/m1/s1
InChIKeyOYPUDXURPBSANJ-KXQYWQJRSA-N
MW459.93 g/mol
LogP3.19
Rot. Bonds10

About methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate (PubChem CID 126022447) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate
PubChem CID126022447
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Namemethyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O5/c1-15(2)12-20(26-21(28)14-32-19-10-8-18(24)9-11-19)22(29)27-25-13-16-4-6-17(7-5-16)23(30)31-3/h4-11,13,15,20H,12,14H2,1-3H3,(H,26,28)(H,27,29)/b25-13-/t20-/m1/s1
InChIKeyOYPUDXURPBSANJ-KXQYWQJRSA-N
XLogP3.19
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.19
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'}

Analyze methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126017691
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126025591
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126019663
(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
CID 126019141
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3599501
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
CID 126022444
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
CID 137047241
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
CID 126026692
2-(4-chlorophenoxy)-N-[(Z)-[4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 126191967
methyl 4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 2303785
4-chloro-N-[4-methyl-1-oxo-1-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]pentan-2-yl]benzamide
CID 3526177
4-chloro-N-[4-methyl-1-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 3394497

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate (CID 126022447) is methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is OYPUDXURPBSANJ-KXQYWQJRSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-15(2)12-20(26-21(28)14-32-19-10-8-18(24)9-11-19)22(29)27-25-13-16-4-6-17(7-5-16)23(30)31-3/h4-11,13,15,20H,12,14H2,1-3H3,(H,26,28)(H,27,29)/b25-13-/t20-/m1/s1.
What are the key properties of methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 459.93 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 126022447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).