(5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one

C14H16N4O3 — CID 135860183

IUPAC(5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N/C1=N/CCN
InChIInChI=1S/C14H16N4O3/c1-18-13(19)10(17-14(18)16-5-4-15)6-9-2-3-11-12(7-9)21-8-20-11/h2-3,6-7H,4-5,8,15H2,1H3,(H,16,17)/b10-6-
InChIKeyAHHFGEKSWVBFGA-POHAHGRESA-N
MW288.31 g/mol
LogP0.13
Rot. Bonds3

About (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one

(5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one (PubChem CID 135860183) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one
PubChem CID135860183
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N/C1=N/CCN
InChIInChI=1S/C14H16N4O3/c1-18-13(19)10(17-14(18)16-5-4-15)6-9-2-3-11-12(7-9)21-8-20-11/h2-3,6-7H,4-5,8,15H2,1H3,(H,16,17)/b10-6-
InChIKeyAHHFGEKSWVBFGA-POHAHGRESA-N
XLogP0.13
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one?
The IUPAC name of (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one (CID 135860183) is (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one?
The canonical SMILES for (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one is CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N/C1=N/CCN.
What is the InChIKey of (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one?
The InChIKey is AHHFGEKSWVBFGA-POHAHGRESA-N. The full InChI is InChI=1S/C14H16N4O3/c1-18-13(19)10(17-14(18)16-5-4-15)6-9-2-3-11-12(7-9)21-8-20-11/h2-3,6-7H,4-5,8,15H2,1H3,(H,16,17)/b10-6-.
What are the key properties of (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one?
(5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one has a molecular weight of 288.31 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2-aminoethylimino)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazolidin-4-one is sourced from PubChem (CID 135860183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).