2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C22H30IN3O2 — CID 111970256

IUPAC2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(CCO)CCCCC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H29N3O2.HI/c23-21(24-17-22(14-15-26)12-5-2-6-13-22)25-18-8-7-11-20(16-18)27-19-9-3-1-4-10-19;/h1,3-4,7-11,16,26H,2,5-6,12-15,17H2,(H3,23,24,25);1H
InChIKeySUWWVDGMOBZUCR-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.16
Rot. Bonds7

About 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111970256) has the molecular formula C22H30IN3O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111970256
Molecular FormulaC22H30IN3O2
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(CCO)CCCCC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H29N3O2.HI/c23-21(24-17-22(14-15-26)12-5-2-6-13-22)25-18-8-7-11-20(16-18)27-19-9-3-1-4-10-19;/h1,3-4,7-11,16,26H,2,5-6,12-15,17H2,(H3,23,24,25);1H
InChIKeySUWWVDGMOBZUCR-UHFFFAOYSA-N
XLogP5.16
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.16
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-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111801699
2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111722133
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111809246
2-(2-oxo-2-piperidin-1-ylethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598749
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-phenylguanidine;hydroiodide
CID 110033010
2-[(6-oxopiperidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 120606157
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
1-(3-phenoxyphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111598315

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111970256) is 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is I.N/C(=N\CC1(CCO)CCCCC1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is SUWWVDGMOBZUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.HI/c23-21(24-17-22(14-15-26)12-5-2-6-13-22)25-18-8-7-11-20(16-18)27-19-9-3-1-4-10-19;/h1,3-4,7-11,16,26H,2,5-6,12-15,17H2,(H3,23,24,25);1H.
What are the key properties of 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111970256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).