2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine

C18H22ClN3O3 — CID 134088882

IUPAC2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine
SMILESCc1cc(O)ccc1N/C(=N/Cc1ccccc1Cl)NCC(O)CO
InChIInChI=1S/C18H22ClN3O3/c1-12-8-14(24)6-7-17(12)22-18(21-10-15(25)11-23)20-9-13-4-2-3-5-16(13)19/h2-8,15,23-25H,9-11H2,1H3,(H2,20,21,22)
InChIKeyJQODDNGBQVHDEQ-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.26
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine

2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine (PubChem CID 134088882) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine
PubChem CID134088882
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine
SMILESCc1cc(O)ccc1N/C(=N/Cc1ccccc1Cl)NCC(O)CO
InChIInChI=1S/C18H22ClN3O3/c1-12-8-14(24)6-7-17(12)22-18(21-10-15(25)11-23)20-9-13-4-2-3-5-16(13)19/h2-8,15,23-25H,9-11H2,1H3,(H2,20,21,22)
InChIKeyJQODDNGBQVHDEQ-UHFFFAOYSA-N
XLogP2.26
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine (CID 134088882) is 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine is Cc1cc(O)ccc1N/C(=N/Cc1ccccc1Cl)NCC(O)CO.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine?
The InChIKey is JQODDNGBQVHDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-12-8-14(24)6-7-17(12)22-18(21-10-15(25)11-23)20-9-13-4-2-3-5-16(13)19/h2-8,15,23-25H,9-11H2,1H3,(H2,20,21,22).
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine?
2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine has a molecular weight of 363.85 g/mol, XLogP of 2.26, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine is sourced from PubChem (CID 134088882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).