(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide

C17H17ClN2O4 — CID 137138694

IUPAC(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](O)c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C17H17ClN2O4/c1-2-24-14-9-11(8-13(18)16(14)22)10-19-20-17(23)15(21)12-6-4-3-5-7-12/h3-10,15,21-22H,2H2,1H3,(H,20,23)/b19-10-/t15-/m0/s1
InChIKeyKOQKTXGUAWQKPS-HNIBHBHRSA-N
MW348.79 g/mol
LogP2.63
Rot. Bonds6

About (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide

(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide (PubChem CID 137138694) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
PubChem CID137138694
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](O)c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C17H17ClN2O4/c1-2-24-14-9-11(8-13(18)16(14)22)10-19-20-17(23)15(21)12-6-4-3-5-7-12/h3-10,15,21-22H,2H2,1H3,(H,20,23)/b19-10-/t15-/m0/s1
InChIKeyKOQKTXGUAWQKPS-HNIBHBHRSA-N
XLogP2.63
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.63
H-Bond Donors ≤ 53
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

N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156032
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135533720
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135782039
(2R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126367955
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135643375
(2S)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 98531368
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137168721
(2R)-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126155865
(2R)-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 136816629
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 135716563
(2R)-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126152996

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide (CID 137138694) is (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide is CCOc1cc(/C=N\NC(=O)[C@@H](O)c2ccccc2)cc(Cl)c1O.
What is the InChIKey of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The InChIKey is KOQKTXGUAWQKPS-HNIBHBHRSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-2-24-14-9-11(8-13(18)16(14)22)10-19-20-17(23)15(21)12-6-4-3-5-7-12/h3-10,15,21-22H,2H2,1H3,(H,20,23)/b19-10-/t15-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide?
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide has a molecular weight of 348.79 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 137138694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).