2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine

C19H22ClN3O3 — CID 111997747

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1ccccc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-2-21-19(23-11-16(24)14-5-3-4-6-15(14)20)22-10-13-7-8-17-18(9-13)26-12-25-17/h3-9,16,24H,2,10-12H2,1H3,(H2,21,22,23)
InChIKeyOZLONJIEUDRQIO-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.86
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 111997747) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
PubChem CID111997747
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1ccccc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-2-21-19(23-11-16(24)14-5-3-4-6-15(14)20)22-10-13-7-8-17-18(9-13)26-12-25-17/h3-9,16,24H,2,10-12H2,1H3,(H2,21,22,23)
InChIKeyOZLONJIEUDRQIO-UHFFFAOYSA-N
XLogP2.86
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701973
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111997715
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111997701
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111755297
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111997709
4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111998623
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111999775
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
methyl 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111844423
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999028

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine (CID 111997747) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is OZLONJIEUDRQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-2-21-19(23-11-16(24)14-5-3-4-6-15(14)20)22-10-13-7-8-17-18(9-13)26-12-25-17/h3-9,16,24H,2,10-12H2,1H3,(H2,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 375.86 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 111997747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).