2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide

C17H20IN3O — CID 111598069

IUPAC2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H19N3O.HI/c18-17(19-12-13-9-10-13)20-14-5-4-8-16(11-14)21-15-6-2-1-3-7-15;/h1-8,11,13H,9-10,12H2,(H3,18,19,20);1H
InChIKeyUQROWQDSTAUGBR-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.23
Rot. Bonds5

About 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111598069) has the molecular formula C17H20IN3O and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111598069
Molecular FormulaC17H20IN3O
Molecular Weight409.27 g/mol
Exact Mass409.07
IUPAC Name2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H19N3O.HI/c18-17(19-12-13-9-10-13)20-14-5-4-8-16(11-14)21-15-6-2-1-3-7-15;/h1-8,11,13H,9-10,12H2,(H3,18,19,20);1H
InChIKeyUQROWQDSTAUGBR-UHFFFAOYSA-N
XLogP4.23
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.23
H-Bond Donors ≤ 52
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-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414
2-[(6-oxopiperidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 120606157
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 119147095
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111801699
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599290
4-[[amino-(3-phenoxyanilino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111599045

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111598069) is 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide is I.N/C(=N\CC1CC1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is UQROWQDSTAUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.HI/c18-17(19-12-13-9-10-13)20-14-5-4-8-16(11-14)21-15-6-2-1-3-7-15;/h1-8,11,13H,9-10,12H2,(H3,18,19,20);1H.
What are the key properties of 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 409.27 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111598069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).