(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one

C16H17N3O3 — CID 135854229

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one
SMILESO=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O3/c20-15-12(17-16(18-15)19-6-2-1-3-7-19)8-11-4-5-13-14(9-11)22-10-21-13/h4-5,8-9H,1-3,6-7,10H2,(H,17,18,20)/b12-8-
InChIKeyMEKFXUFACKZUCV-WQLSENKSSA-N
MW299.33 g/mol
LogP1.73
Rot. Bonds1

About (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one (PubChem CID 135854229) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one
PubChem CID135854229
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one
SMILESO=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O3/c20-15-12(17-16(18-15)19-6-2-1-3-7-19)8-11-4-5-13-14(9-11)22-10-21-13/h4-5,8-9H,1-3,6-7,10H2,(H,17,18,20)/b12-8-
InChIKeyMEKFXUFACKZUCV-WQLSENKSSA-N
XLogP1.73
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one (CID 135854229) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one is O=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one?
The InChIKey is MEKFXUFACKZUCV-WQLSENKSSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15-12(17-16(18-15)19-6-2-1-3-7-19)8-11-4-5-13-14(9-11)22-10-21-13/h4-5,8-9H,1-3,6-7,10H2,(H,17,18,20)/b12-8-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one has a molecular weight of 299.33 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1H-imidazol-5-one is sourced from PubChem (CID 135854229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).