(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C18H19ClN2O4 — CID 136757836

IUPAC(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)ccc1O
InChIInChI=1S/C18H19ClN2O4/c1-11-8-14(19)5-7-16(11)25-12(2)18(23)21-20-10-13-4-6-15(22)17(9-13)24-3/h4-10,12,22H,1-3H3,(H,21,23)/b20-10-/t12-/m0/s1
InChIKeyVXXZLIRUQXBGNU-XGTDKWECSA-N
MW362.81 g/mol
LogP3.28
Rot. Bonds6

About (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 136757836) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID136757836
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)ccc1O
InChIInChI=1S/C18H19ClN2O4/c1-11-8-14(19)5-7-16(11)25-12(2)18(23)21-20-10-13-4-6-15(22)17(9-13)24-3/h4-10,12,22H,1-3H3,(H,21,23)/b20-10-/t12-/m0/s1
InChIKeyVXXZLIRUQXBGNU-XGTDKWECSA-N
XLogP3.28
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 2789102
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]propanamide
CID 7036505
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 41009806
2-(4-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135615985
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)propanamide
CID 5097247
2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3436984
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4634005
ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3302228
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 135715705
N-(4-chloro-2-methylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 136861867
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 136757836) is (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)ccc1O.
What is the InChIKey of (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is VXXZLIRUQXBGNU-XGTDKWECSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-11-8-14(19)5-7-16(11)25-12(2)18(23)21-20-10-13-4-6-15(22)17(9-13)24-3/h4-10,12,22H,1-3H3,(H,21,23)/b20-10-/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 362.81 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 136757836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).