(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide

C25H30ClN3O5 — CID 137047241

IUPAC(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
SMILESC=CCc1cc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc(OC)c1O
InChIInChI=1S/C25H30ClN3O5/c1-5-6-18-12-17(13-22(33-4)24(18)31)14-27-29-25(32)21(11-16(2)3)28-23(30)15-34-20-9-7-19(26)8-10-20/h5,7-10,12-14,16,21,31H,1,6,11,15H2,2-4H3,(H,28,30)(H,29,32)/b27-14-/t21-/m1/s1
InChIKeyNDGXMHPQIOBZGY-QMSNCRKNSA-N
MW487.98 g/mol
LogP3.84
Rot. Bonds12

About (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide

(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide (PubChem CID 137047241) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
PubChem CID137047241
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
SMILESC=CCc1cc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc(OC)c1O
InChIInChI=1S/C25H30ClN3O5/c1-5-6-18-12-17(13-22(33-4)24(18)31)14-27-29-25(32)21(11-16(2)3)28-23(30)15-34-20-9-7-19(26)8-10-20/h5,7-10,12-14,16,21,31H,1,6,11,15H2,2-4H3,(H,28,30)(H,29,32)/b27-14-/t21-/m1/s1
InChIKeyNDGXMHPQIOBZGY-QMSNCRKNSA-N
XLogP3.84
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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)-(3-methoxy-4-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126017691
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-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide
CID 988326
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 137022015
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126019663
N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135607551
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
CID 126022444
2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898643
2-(4-chlorophenoxy)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 9358682
4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135715682

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide (CID 137047241) is (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide is C=CCc1cc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc(OC)c1O.
What is the InChIKey of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide?
The InChIKey is NDGXMHPQIOBZGY-QMSNCRKNSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-5-6-18-12-17(13-22(33-4)24(18)31)14-27-29-25(32)21(11-16(2)3)28-23(30)15-34-20-9-7-19(26)8-10-20/h5,7-10,12-14,16,21,31H,1,6,11,15H2,2-4H3,(H,28,30)(H,29,32)/b27-14-/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide?
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide has a molecular weight of 487.98 g/mol, XLogP of 3.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 137047241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).