N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride

C21H19ClN2O4 — CID 66845539

IUPACN'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride
SMILESC/C(N)=N\c1ccc2oc(C3=COC(Cc4ccccc4)O3)cc(=O)c2c1.Cl
InChIInChI=1S/C21H18N2O4.ClH/c1-13(22)23-15-7-8-18-16(10-15)17(24)11-19(26-18)20-12-25-21(27-20)9-14-5-3-2-4-6-14;/h2-8,10-12,21H,9H2,1H3,(H2,22,23);1H
InChIKeySHLUTZBFDSIHDN-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.14
Rot. Bonds4

About N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride

N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride (PubChem CID 66845539) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride
PubChem CID66845539
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC NameN'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride
SMILESC/C(N)=N\c1ccc2oc(C3=COC(Cc4ccccc4)O3)cc(=O)c2c1.Cl
InChIInChI=1S/C21H18N2O4.ClH/c1-13(22)23-15-7-8-18-16(10-15)17(24)11-19(26-18)20-12-25-21(27-20)9-14-5-3-2-4-6-14;/h2-8,10-12,21H,9H2,1H3,(H2,22,23);1H
InChIKeySHLUTZBFDSIHDN-UHFFFAOYSA-N
XLogP4.14
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride?
The IUPAC name of N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride (CID 66845539) is N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride.
What is the SMILES notation for N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride?
The canonical SMILES for N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride is C/C(N)=N\c1ccc2oc(C3=COC(Cc4ccccc4)O3)cc(=O)c2c1.Cl.
What is the InChIKey of N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride?
The InChIKey is SHLUTZBFDSIHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4.ClH/c1-13(22)23-15-7-8-18-16(10-15)17(24)11-19(26-18)20-12-25-21(27-20)9-14-5-3-2-4-6-14;/h2-8,10-12,21H,9H2,1H3,(H2,22,23);1H.
What are the key properties of N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride?
N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride has a molecular weight of 398.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-benzyl-1,3-dioxol-4-yl)-4-oxochromen-6-yl]ethanimidamide;hydrochloride is sourced from PubChem (CID 66845539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).