1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine

C15H21Cl2N3O2 — CID 122082369

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
SMILESCC(N/C(N)=N/CC1(O)CCOC1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2/c1-9(12-4-3-11(16)7-13(12)17)20-14(18)19-8-15(21)5-6-22-10(15)2/h3-4,7,9-10,21H,5-6,8H2,1-2H3,(H3,18,19,20)
InChIKeyVPTZRAGSTTUFGN-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.50
Rot. Bonds4

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine (PubChem CID 122082369) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
PubChem CID122082369
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
SMILESCC(N/C(N)=N/CC1(O)CCOC1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2/c1-9(12-4-3-11(16)7-13(12)17)20-14(18)19-8-15(21)5-6-22-10(15)2/h3-4,7,9-10,21H,5-6,8H2,1-2H3,(H3,18,19,20)
InChIKeyVPTZRAGSTTUFGN-UHFFFAOYSA-N
XLogP2.50
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.50
H-Bond Donors ≤ 53
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-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088685
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801711
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
CID 120727976
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018764
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058274
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070289
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine (CID 122082369) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine is CC(N/C(N)=N/CC1(O)CCOC1C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine?
The InChIKey is VPTZRAGSTTUFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2/c1-9(12-4-3-11(16)7-13(12)17)20-14(18)19-8-15(21)5-6-22-10(15)2/h3-4,7,9-10,21H,5-6,8H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine has a molecular weight of 346.26 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 122082369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).