(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide

C24H30ClN3O6 — CID 126025591

IUPAC(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
SMILESCOc1cc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C24H30ClN3O6/c1-15(2)10-19(27-22(29)14-34-18-8-6-17(25)7-9-18)24(30)28-26-13-16-11-20(31-3)23(33-5)21(12-16)32-4/h6-9,11-13,15,19H,10,14H2,1-5H3,(H,27,29)(H,28,30)/b26-13-/t19-/m1/s1
InChIKeyVDLYJJLOHACLGY-KSMZKSHNSA-N
MW491.97 g/mol
LogP3.43
Rot. Bonds12

About (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide

(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide (PubChem CID 126025591) has the molecular formula C24H30ClN3O6 and a molecular weight of 491.97 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
PubChem CID126025591
Molecular FormulaC24H30ClN3O6
Molecular Weight491.97 g/mol
Exact Mass491.18
IUPAC Name(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
SMILESCOc1cc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C24H30ClN3O6/c1-15(2)10-19(27-22(29)14-34-18-8-6-17(25)7-9-18)24(30)28-26-13-16-11-20(31-3)23(33-5)21(12-16)32-4/h6-9,11-13,15,19H,10,14H2,1-5H3,(H,27,29)(H,28,30)/b26-13-/t19-/m1/s1
InChIKeyVDLYJJLOHACLGY-KSMZKSHNSA-N
XLogP3.43
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide 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
2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898643
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
CID 137047241
methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate
CID 126022447
(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]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126019663
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126024856
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
CID 126022444
2-(4-tert-butylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898637
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
CID 126026692
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315897
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 4314856

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide?
The IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide (CID 126025591) is (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide?
The canonical SMILES for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide is COc1cc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide?
The InChIKey is VDLYJJLOHACLGY-KSMZKSHNSA-N. The full InChI is InChI=1S/C24H30ClN3O6/c1-15(2)10-19(27-22(29)14-34-18-8-6-17(25)7-9-18)24(30)28-26-13-16-11-20(31-3)23(33-5)21(12-16)32-4/h6-9,11-13,15,19H,10,14H2,1-5H3,(H,27,29)(H,28,30)/b26-13-/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide?
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide has a molecular weight of 491.97 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide is sourced from PubChem (CID 126025591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).