2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride

C16H16Cl2N2O2 — CID 69189906

IUPAC2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride
SMILESCl.N/C(Cc1ccc2c(c1)OCO2)=N\Cc1ccccc1Cl
InChIInChI=1S/C16H15ClN2O2.ClH/c17-13-4-2-1-3-12(13)9-19-16(18)8-11-5-6-14-15(7-11)21-10-20-14;/h1-7H,8-10H2,(H2,18,19);1H
InChIKeyMQZCRFKTFKLVAO-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.59
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride

2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride (PubChem CID 69189906) has the molecular formula C16H16Cl2N2O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride
PubChem CID69189906
Molecular FormulaC16H16Cl2N2O2
Molecular Weight339.22 g/mol
Exact Mass338.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride
SMILESCl.N/C(Cc1ccc2c(c1)OCO2)=N\Cc1ccccc1Cl
InChIInChI=1S/C16H15ClN2O2.ClH/c17-13-4-2-1-3-12(13)9-19-16(18)8-11-5-6-14-15(7-11)21-10-20-14;/h1-7H,8-10H2,(H2,18,19);1H
InChIKeyMQZCRFKTFKLVAO-UHFFFAOYSA-N
XLogP3.59
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 51276747
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 161285939
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7299995

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride (CID 69189906) is 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride is Cl.N/C(Cc1ccc2c(c1)OCO2)=N\Cc1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride?
The InChIKey is MQZCRFKTFKLVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2.ClH/c17-13-4-2-1-3-12(13)9-19-16(18)8-11-5-6-14-15(7-11)21-10-20-14;/h1-7H,8-10H2,(H2,18,19);1H.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride?
2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride has a molecular weight of 339.22 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 69189906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).