2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C19H25ClIN3O — CID 111174107

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(O)Cc1ccccc1.I
InChIInChI=1S/C19H24ClN3O.HI/c1-2-21-19(22-13-16-10-6-7-11-18(16)20)23-14-17(24)12-15-8-4-3-5-9-15;/h3-11,17,24H,2,12-14H2,1H3,(H2,21,22,23);1H
InChIKeyDPPTWSTXPBBTFI-UHFFFAOYSA-N
MW473.79 g/mol
LogP3.62
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111174107) has the molecular formula C19H25ClIN3O and a molecular weight of 473.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111174107
Molecular FormulaC19H25ClIN3O
Molecular Weight473.79 g/mol
Exact Mass473.07
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(O)Cc1ccccc1.I
InChIInChI=1S/C19H24ClN3O.HI/c1-2-21-19(22-13-16-10-6-7-11-18(16)20)23-14-17(24)12-15-8-4-3-5-9-15;/h3-11,17,24H,2,12-14H2,1H3,(H2,21,22,23);1H
InChIKeyDPPTWSTXPBBTFI-UHFFFAOYSA-N
XLogP3.62
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216894
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111174473
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine
CID 111175643
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 111232291
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111174848
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999028
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 109430483
1-[(1-benzylimidazol-2-yl)methyl]-2-[(2-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111792919
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 109469775
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 111174849
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111174641

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111174107) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCC(O)Cc1ccccc1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is DPPTWSTXPBBTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O.HI/c1-2-21-19(22-13-16-10-6-7-11-18(16)20)23-14-17(24)12-15-8-4-3-5-9-15;/h3-11,17,24H,2,12-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 473.79 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111174107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).