(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide

C27H27N3O5 — CID 126205794

IUPAC(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1OCCOc1ccccc1OC
InChIInChI=1S/C27H27N3O5/c1-3-33-26-17-20(19-29-30-27(31)22(18-28)21-9-5-4-6-10-21)13-14-25(26)35-16-15-34-24-12-8-7-11-23(24)32-2/h4-14,17,19,22H,3,15-16H2,1-2H3,(H,30,31)/b29-19-/t22-/m0/s1
InChIKeyHQUOAFWRARVQFZ-ZZAQJSIPSA-N
MW473.53 g/mol
LogP4.31
Rot. Bonds12

About (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide

(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide (PubChem CID 126205794) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide
PubChem CID126205794
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1OCCOc1ccccc1OC
InChIInChI=1S/C27H27N3O5/c1-3-33-26-17-20(19-29-30-27(31)22(18-28)21-9-5-4-6-10-21)13-14-25(26)35-16-15-34-24-12-8-7-11-23(24)32-2/h4-14,17,19,22H,3,15-16H2,1-2H3,(H,30,31)/b29-19-/t22-/m0/s1
InChIKeyHQUOAFWRARVQFZ-ZZAQJSIPSA-N
XLogP4.31
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide
CID 126201266
(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 137059469
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126212954
(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126204131
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201818
(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126200771
(2S)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 98531368
N-[[3-ethoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]acetamide
CID 3612099
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 110505837
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8901068
1-cyclohexyl-3-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 3715828
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide?
The IUPAC name of (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide (CID 126205794) is (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide is CCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1OCCOc1ccccc1OC.
What is the InChIKey of (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide?
The InChIKey is HQUOAFWRARVQFZ-ZZAQJSIPSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-3-33-26-17-20(19-29-30-27(31)22(18-28)21-9-5-4-6-10-21)13-14-25(26)35-16-15-34-24-12-8-7-11-23(24)32-2/h4-14,17,19,22H,3,15-16H2,1-2H3,(H,30,31)/b29-19-/t22-/m0/s1.
What are the key properties of (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide?
(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide has a molecular weight of 473.53 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126205794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).