1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide

C21H31IN4O — CID 109408317

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(CO)c1ccccc1)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C21H30N4O.HI/c1-17(25(3)20-12-8-5-9-13-20)14-23-21(22-2)24-15-19(16-26)18-10-6-4-7-11-18;/h4-13,17,19,26H,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZONJXFMYLIBLTE-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.07
Rot. Bonds8

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 109408317) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
PubChem CID109408317
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(CO)c1ccccc1)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C21H30N4O.HI/c1-17(25(3)20-12-8-5-9-13-20)14-23-21(22-2)24-15-19(16-26)18-10-6-4-7-11-18;/h4-13,17,19,26H,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZONJXFMYLIBLTE-UHFFFAOYSA-N
XLogP3.07
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.07
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(N-methylanilino)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126318
1,2-dimethyl-3-[2-(N-methylanilino)propyl]guanidine
CID 75493772
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345870
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410065
1-(2-methoxyethyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110939715
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408241
1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 110943546
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111605188
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
1-[4-(dimethylamino)-2-ethoxybutyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408073
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide (CID 109408317) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide is C/N=C(/NCC(CO)c1ccccc1)NCC(C)N(C)c1ccccc1.I.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide?
The InChIKey is ZONJXFMYLIBLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-17(25(3)20-12-8-5-9-13-20)14-23-21(22-2)24-15-19(16-26)18-10-6-4-7-11-18;/h4-13,17,19,26H,14-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109408317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).