(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide

C26H22N4O3 — CID 126204131

IUPAC(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C26H22N4O3/c1-2-32-25-14-21(12-13-24(25)33-18-20-10-8-19(15-27)9-11-20)17-29-30-26(31)23(16-28)22-6-4-3-5-7-22/h3-14,17,23H,2,18H2,1H3,(H,30,31)/b29-17-/t23-/m0/s1
InChIKeyRQTBMNXOPFSLMR-RSZKVFELSA-N
MW438.49 g/mol
LogP4.29
Rot. Bonds9

About (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide

(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide (PubChem CID 126204131) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide
PubChem CID126204131
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C26H22N4O3/c1-2-32-25-14-21(12-13-24(25)33-18-20-10-8-19(15-27)9-11-20)17-29-30-26(31)23(16-28)22-6-4-3-5-7-22/h3-14,17,23H,2,18H2,1H3,(H,30,31)/b29-17-/t23-/m0/s1
InChIKeyRQTBMNXOPFSLMR-RSZKVFELSA-N
XLogP4.29
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
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

(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201818
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126212954
(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126205794
(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 137059469
(2S)-2-cyano-2-phenyl-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126213918
(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126200771
(2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide
CID 126204080
N-[(E)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144044
(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide
CID 126201266
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94829935
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide?
The IUPAC name of (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide (CID 126204131) is (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide is CCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide?
The InChIKey is RQTBMNXOPFSLMR-RSZKVFELSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-2-32-25-14-21(12-13-24(25)33-18-20-10-8-19(15-27)9-11-20)17-29-30-26(31)23(16-28)22-6-4-3-5-7-22/h3-14,17,23H,2,18H2,1H3,(H,30,31)/b29-17-/t23-/m0/s1.
What are the key properties of (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide?
(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide has a molecular weight of 438.49 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126204131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).