(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide

C25H22ClN3O4 — CID 126201266

IUPAC(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C25H22ClN3O4/c1-31-24-15-18(17-28-29-25(30)20(16-27)19-7-3-2-4-8-19)11-12-23(24)33-14-13-32-22-10-6-5-9-21(22)26/h2-12,15,17,20H,13-14H2,1H3,(H,29,30)/b28-17-/t20-/m1/s1
InChIKeyOURBREIOECBFAP-WALIPBEOSA-N
MW463.92 g/mol
LogP4.56
Rot. Bonds10

About (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide

(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide (PubChem CID 126201266) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide
PubChem CID126201266
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C25H22ClN3O4/c1-31-24-15-18(17-28-29-25(30)20(16-27)19-7-3-2-4-8-19)11-12-23(24)33-14-13-32-22-10-6-5-9-21(22)26/h2-12,15,17,20H,13-14H2,1H3,(H,29,30)/b28-17-/t20-/m1/s1
InChIKeyOURBREIOECBFAP-WALIPBEOSA-N
XLogP4.56
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126205794
(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126200771
(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 137059469
N-[[4-[2-[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 70231096
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-cyano-2-phenylacetamide
CID 126210762
(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126204131
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126212954
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201818
(2S)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 98531368
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110507173

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide?
The IUPAC name of (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide (CID 126201266) is (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide is COc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide?
The InChIKey is OURBREIOECBFAP-WALIPBEOSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-31-24-15-18(17-28-29-25(30)20(16-27)19-7-3-2-4-8-19)11-12-23(24)33-14-13-32-22-10-6-5-9-21(22)26/h2-12,15,17,20H,13-14H2,1H3,(H,29,30)/b28-17-/t20-/m1/s1.
What are the key properties of (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide?
(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide has a molecular weight of 463.92 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide is sourced from PubChem (CID 126201266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).