2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C26H31IN4O2 — CID 111803734

IUPAC2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H30N4O2.HI/c27-26(29-22-5-4-8-25(17-22)32-24-6-2-1-3-7-24)28-18-20-9-11-21(12-10-20)19-30-15-13-23(31)14-16-30;/h1-12,17,23,31H,13-16,18-19H2,(H3,27,28,29);1H
InChIKeyPXFDQTQOGAVUBJ-UHFFFAOYSA-N
MW558.46 g/mol
LogP4.98
Rot. Bonds7

About 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111803734) has the molecular formula C26H31IN4O2 and a molecular weight of 558.46 g/mol. Its IUPAC name is 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111803734
Molecular FormulaC26H31IN4O2
Molecular Weight558.46 g/mol
Exact Mass558.15
IUPAC Name2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H30N4O2.HI/c27-26(29-22-5-4-8-25(17-22)32-24-6-2-1-3-7-24)28-18-20-9-11-21(12-10-20)19-30-15-13-23(31)14-16-30;/h1-12,17,23,31H,13-16,18-19H2,(H3,27,28,29);1H
InChIKeyPXFDQTQOGAVUBJ-UHFFFAOYSA-N
XLogP4.98
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.46
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111803748
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111721760
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111721761
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111598509
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111599275

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111803734) is 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is PXFDQTQOGAVUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2.HI/c27-26(29-22-5-4-8-25(17-22)32-24-6-2-1-3-7-24)28-18-20-9-11-21(12-10-20)19-30-15-13-23(31)14-16-30;/h1-12,17,23,31H,13-16,18-19H2,(H3,27,28,29);1H.
What are the key properties of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 558.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111803734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).