1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H28IN3O — CID 111053690

IUPAC1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccccc1COCc1ccccc1.I
InChIInChI=1S/C20H27N3O.HI/c1-16(2)12-22-20(21)23-13-18-10-6-7-11-19(18)15-24-14-17-8-4-3-5-9-17;/h3-11,16H,12-15H2,1-2H3,(H3,21,22,23);1H
InChIKeyMFMDLWNFDDZZNO-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.08
Rot. Bonds8

About 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053690) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111053690
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccccc1COCc1ccccc1.I
InChIInChI=1S/C20H27N3O.HI/c1-16(2)12-22-20(21)23-13-18-10-6-7-11-19(18)15-24-14-17-8-4-3-5-9-17;/h3-11,16H,12-15H2,1-2H3,(H3,21,22,23);1H
InChIKeyMFMDLWNFDDZZNO-UHFFFAOYSA-N
XLogP4.08
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.08
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-(2-methylpropyl)-2-[(2-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111073096
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111070700
2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912324
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047522
1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037941
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053718
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine
CID 55063954
1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111053695
(2R)-2-amino-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 119286428
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
1-(2-methylpropyl)-2-(pyridin-3-ylmethyl)guanidine
CID 62361961
1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110964508

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111053690) is 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1ccccc1COCc1ccccc1.I.
What is the InChIKey of 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MFMDLWNFDDZZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-16(2)12-22-20(21)23-13-18-10-6-7-11-19(18)15-24-14-17-8-4-3-5-9-17;/h3-11,16H,12-15H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).