N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide

C17H24N3O3+ — CID 135619151

IUPACN-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
SMILESC=CCOc1ccc(/C=N/NC(=O)C[NH+]2CCCCC2)c(O)c1
InChIInChI=1S/C17H23N3O3/c1-2-10-23-15-7-6-14(16(21)11-15)12-18-19-17(22)13-20-8-4-3-5-9-20/h2,6-7,11-12,21H,1,3-5,8-10,13H2,(H,19,22)/p+1/b18-12+
InChIKeyJBXYXQCCKKDQAX-LDADJPATSA-O
MW318.40 g/mol
LogP0.48
Rot. Bonds7

About N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide

N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide (PubChem CID 135619151) has the molecular formula C17H24N3O3+ and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
PubChem CID135619151
Molecular FormulaC17H24N3O3+
Molecular Weight318.40 g/mol
Exact Mass318.18
IUPAC NameN-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
SMILESC=CCOc1ccc(/C=N/NC(=O)C[NH+]2CCCCC2)c(O)c1
InChIInChI=1S/C17H23N3O3/c1-2-10-23-15-7-6-14(16(21)11-15)12-18-19-17(22)13-20-8-4-3-5-9-20/h2,6-7,11-12,21H,1,3-5,8-10,13H2,(H,19,22)/p+1/b18-12+
InChIKeyJBXYXQCCKKDQAX-LDADJPATSA-O
XLogP0.48
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 7330106
N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 137077993
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 135606927
(2R)-N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 137077971
N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
CID 135619495
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590241
2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135852092
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
2-(3,4-dimethylphenoxy)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135590117
8-[(2E)-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 135775658
2-hydroxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5333365

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide (CID 135619151) is N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide is C=CCOc1ccc(/C=N/NC(=O)C[NH+]2CCCCC2)c(O)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is JBXYXQCCKKDQAX-LDADJPATSA-O. The full InChI is InChI=1S/C17H23N3O3/c1-2-10-23-15-7-6-14(16(21)11-15)12-18-19-17(22)13-20-8-4-3-5-9-20/h2,6-7,11-12,21H,1,3-5,8-10,13H2,(H,19,22)/p+1/b18-12+.
What are the key properties of N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide?
N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 318.40 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 135619151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).