(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide

C23H28ClN3O4 — CID 126019663

IUPAC(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide
SMILESCOc1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C23H28ClN3O4/c1-15(2)11-21(26-22(28)14-31-19-9-6-18(24)7-10-19)23(29)27-25-13-17-5-8-20(30-4)12-16(17)3/h5-10,12-13,15,21H,11,14H2,1-4H3,(H,26,28)(H,27,29)/b25-13-/t21-/m1/s1
InChIKeyJYGDQVZMYDFCFI-CWOJIVPFSA-N
MW445.95 g/mol
LogP3.72
Rot. Bonds10

About (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide

(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide (PubChem CID 126019663) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide
PubChem CID126019663
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide
SMILESCOc1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C23H28ClN3O4/c1-15(2)11-21(26-22(28)14-31-19-9-6-18(24)7-10-19)23(29)27-25-13-17-5-8-20(30-4)12-16(17)3/h5-10,12-13,15,21H,11,14H2,1-4H3,(H,26,28)(H,27,29)/b25-13-/t21-/m1/s1
InChIKeyJYGDQVZMYDFCFI-CWOJIVPFSA-N
XLogP3.72
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.72
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'}

Analyze (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide 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
(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
CID 126019141
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126025591
methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate
CID 126022447
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
CID 126017278
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
CID 137047241
(2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
CID 126016828
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
CID 126026692
[2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 1243771
2-(4-chlorophenoxy)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 5334474
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
CID 126022444
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018693

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide (CID 126019663) is (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide is COc1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide?
The InChIKey is JYGDQVZMYDFCFI-CWOJIVPFSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-15(2)11-21(26-22(28)14-31-19-9-6-18(24)7-10-19)23(29)27-25-13-17-5-8-20(30-4)12-16(17)3/h5-10,12-13,15,21H,11,14H2,1-4H3,(H,26,28)(H,27,29)/b25-13-/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide?
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide has a molecular weight of 445.95 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 126019663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).