1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine

C20H27N3O — CID 111099800

IUPAC1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CC(O)Cc1ccccc1
InChIInChI=1S/C20H27N3O/c1-3-16-11-8-12-17(4-2)19(16)23-20(21)22-14-18(24)13-15-9-6-5-7-10-15/h5-12,18,24H,3-4,13-14H2,1-2H3,(H3,21,22,23)
InChIKeyPRVREAMHJUXKHU-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.14
Rot. Bonds7

About 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine

1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine (PubChem CID 111099800) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine
PubChem CID111099800
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CC(O)Cc1ccccc1
InChIInChI=1S/C20H27N3O/c1-3-16-11-8-12-17(4-2)19(16)23-20(21)22-14-18(24)13-15-9-6-5-7-10-15/h5-12,18,24H,3-4,13-14H2,1-2H3,(H3,21,22,23)
InChIKeyPRVREAMHJUXKHU-UHFFFAOYSA-N
XLogP3.14
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-hydroxy-3-phenylpropyl)-1-phenylguanidine;hydroiodide
CID 111099855
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
2-(2-hydroxy-3-phenylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111099775
2-[[amino-(2,6-diethylanilino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111073638
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807
2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111065199
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
1-(2,6-diethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111056052
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
N-[4-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086226

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine (CID 111099800) is 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine is CCc1cccc(CC)c1N/C(N)=N/CC(O)Cc1ccccc1.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine?
The InChIKey is PRVREAMHJUXKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-16-11-8-12-17(4-2)19(16)23-20(21)22-14-18(24)13-15-9-6-5-7-10-15/h5-12,18,24H,3-4,13-14H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine?
1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine has a molecular weight of 325.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-(2-hydroxy-3-phenylpropyl)guanidine is sourced from PubChem (CID 111099800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).