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

C18H17N3O3 — CID 137059469

IUPAC(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1O
InChIInChI=1S/C18H17N3O3/c1-2-24-17-10-13(8-9-16(17)22)12-20-21-18(23)15(11-19)14-6-4-3-5-7-14/h3-10,12,15,22H,2H2,1H3,(H,21,23)/b20-12-/t15-/m0/s1
InChIKeyFCRQQNAVKQSXCD-DKNZLLBESA-N
MW323.35 g/mol
LogP2.55
Rot. Bonds6

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

(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide (PubChem CID 137059469) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
PubChem CID137059469
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1O
InChIInChI=1S/C18H17N3O3/c1-2-24-17-10-13(8-9-16(17)22)12-20-21-18(23)15(11-19)14-6-4-3-5-7-14/h3-10,12,15,22H,2H2,1H3,(H,21,23)/b20-12-/t15-/m0/s1
InChIKeyFCRQQNAVKQSXCD-DKNZLLBESA-N
XLogP2.55
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

(2R)-2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126205794
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 135537540
(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)-N-[(Z)-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-cyano-2-phenylacetamide
CID 126201266
(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126200771
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 135679569
N-(2-bromophenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3487671
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 773930
(2S)-2-cyano-2-phenyl-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126213918

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide?
The IUPAC name of (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide (CID 137059469) is (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide is CCOc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)ccc1O.
What is the InChIKey of (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide?
The InChIKey is FCRQQNAVKQSXCD-DKNZLLBESA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-24-17-10-13(8-9-16(17)22)12-20-21-18(23)15(11-19)14-6-4-3-5-7-14/h3-10,12,15,22H,2H2,1H3,(H,21,23)/b20-12-/t15-/m0/s1.
What are the key properties of (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide?
(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide has a molecular weight of 323.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 137059469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).