1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine

C20H24ClN3O3 — CID 111379553

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24ClN3O3/c1-2-22-20(24-12-17(25)15-4-6-16(21)7-5-15)23-10-9-14-3-8-18-19(11-14)27-13-26-18/h3-8,11,17,25H,2,9-10,12-13H2,1H3,(H2,22,23,24)
InChIKeyZABHVHBTZJYKAW-UHFFFAOYSA-N
MW389.88 g/mol
LogP2.90
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 111379553) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
PubChem CID111379553
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24ClN3O3/c1-2-22-20(24-12-17(25)15-4-6-16(21)7-5-15)23-10-9-14-3-8-18-19(11-14)27-13-26-18/h3-8,11,17,25H,2,9-10,12-13H2,1H3,(H2,22,23,24)
InChIKeyZABHVHBTZJYKAW-UHFFFAOYSA-N
XLogP2.90
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.90
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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111379793
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine
CID 111379462
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712150
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493621
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111379313
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111380626
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111831618

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine (CID 111379553) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is ZABHVHBTZJYKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-2-22-20(24-12-17(25)15-4-6-16(21)7-5-15)23-10-9-14-3-8-18-19(11-14)27-13-26-18/h3-8,11,17,25H,2,9-10,12-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 389.88 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 111379553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).