2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C24H30N3O4+ — CID 8546740

IUPAC2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESC/C(=N/OCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O4/c1-18(21-9-10-22-23(13-21)30-17-29-22)26-31-16-24(28)25-14-19-5-7-20(8-6-19)15-27-11-3-2-4-12-27/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,25,28)/p+1/b26-18-
InChIKeyUDRFSAQKTYEMAO-ITYLOYPMSA-O
MW424.52 g/mol
LogP2.04
Rot. Bonds8

About 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 8546740) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID8546740
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESC/C(=N/OCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O4/c1-18(21-9-10-22-23(13-21)30-17-29-22)26-31-16-24(28)25-14-19-5-7-20(8-6-19)15-27-11-3-2-4-12-27/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,25,28)/p+1/b26-18-
InChIKeyUDRFSAQKTYEMAO-ITYLOYPMSA-O
XLogP2.04
TPSA73.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143836
2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
CID 60605299
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261308
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 8583734
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-tert-butylthiourea
CID 9426051
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
CID 9188051
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 9473963
2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-(1,3-benzodioxol-5-yl)acetamide
CID 46698539
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9365801
2-(3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8545051

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 8546740) is 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is C/C(=N/OCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is UDRFSAQKTYEMAO-ITYLOYPMSA-O. The full InChI is InChI=1S/C24H29N3O4/c1-18(21-9-10-22-23(13-21)30-17-29-22)26-31-16-24(28)25-14-19-5-7-20(8-6-19)15-27-11-3-2-4-12-27/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,25,28)/p+1/b26-18-.
What are the key properties of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 424.52 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 8546740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).