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

C18H17N3O4 — CID 5454916

IUPAC(2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N\NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1O
InChIInChI=1S/C18H17N3O4/c1-12(25-15-6-3-13(10-19)4-7-15)18(23)21-20-11-14-5-8-17(24-2)16(22)9-14/h3-9,11-12,22H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1
InChIKeyOTEANSJLVYBOAH-OEKFUPINSA-N
MW339.35 g/mol
LogP2.19
Rot. Bonds6

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

(2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide (PubChem CID 5454916) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
PubChem CID5454916
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N\NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1O
InChIInChI=1S/C18H17N3O4/c1-12(25-15-6-3-13(10-19)4-7-15)18(23)21-20-11-14-5-8-17(24-2)16(22)9-14/h3-9,11-12,22H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1
InChIKeyOTEANSJLVYBOAH-OEKFUPINSA-N
XLogP2.19
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.19
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'}

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Related Compounds

(2R)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 5454917
2-(4-cyanophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide
CID 18231327
2-(4-cyanophenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]propanamide
CID 6265900
(2R)-2-(4-cyanophenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]propanamide
CID 5433222
(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide
CID 129421420
2-(4-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135615985
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 135715705
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4634005
N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide
CID 42996884
N-[(4-methoxyphenyl)methylideneamino]-2-(4-methylphenoxy)propanamide
CID 19165293
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 3462683
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136757836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide (CID 5454916) is (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide is COc1ccc(/C=N\NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1O.
What is the InChIKey of (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is OTEANSJLVYBOAH-OEKFUPINSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(25-15-6-3-13(10-19)4-7-15)18(23)21-20-11-14-5-8-17(24-2)16(22)9-14/h3-9,11-12,22H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1.
What are the key properties of (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide?
(2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 339.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5454916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).