N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide

C18H26N3O3+ — CID 7330106

IUPACN-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)C[NH+]2CCCCC2)cc1OC
InChIInChI=1S/C18H25N3O3/c1-3-11-24-16-8-7-15(12-17(16)23-2)13-19-20-18(22)14-21-9-5-4-6-10-21/h3,7-8,12-13H,1,4-6,9-11,14H2,2H3,(H,20,22)/p+1/b19-13-
InChIKeyCJMPKOBKQIVARG-UYRXBGFRSA-O
MW332.42 g/mol
LogP0.78
Rot. Bonds8

About N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide

N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide (PubChem CID 7330106) has the molecular formula C18H26N3O3+ and a molecular weight of 332.42 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
PubChem CID7330106
Molecular FormulaC18H26N3O3+
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC NameN-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)C[NH+]2CCCCC2)cc1OC
InChIInChI=1S/C18H25N3O3/c1-3-11-24-16-8-7-15(12-17(16)23-2)13-19-20-18(22)14-21-9-5-4-6-10-21/h3,7-8,12-13H,1,4-6,9-11,14H2,2H3,(H,20,22)/p+1/b19-13-
InChIKeyCJMPKOBKQIVARG-UYRXBGFRSA-O
XLogP0.78
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 135606927
N'-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 8989358
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 126126513
2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 3247960
2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135852092
2-(4-chlorophenoxy)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 9358682
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126150068
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 135619151
5-bromo-2-methoxy-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6275932
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135851572

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide (CID 7330106) is N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide is C=CCOc1ccc(/C=N\NC(=O)C[NH+]2CCCCC2)cc1OC.
What is the InChIKey of N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is CJMPKOBKQIVARG-UYRXBGFRSA-O. The full InChI is InChI=1S/C18H25N3O3/c1-3-11-24-16-8-7-15(12-17(16)23-2)13-19-20-18(22)14-21-9-5-4-6-10-21/h3,7-8,12-13H,1,4-6,9-11,14H2,2H3,(H,20,22)/p+1/b19-13-.
What are the key properties of N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide?
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 332.42 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 7330106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).