1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H30IN3O — CID 110989938

IUPAC1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1COCc1ccccc1)NC1CCCC1.I
InChIInChI=1S/C22H29N3O.HI/c1-23-22(25-21-13-7-8-14-21)24-15-19-11-5-6-12-20(19)17-26-16-18-9-3-2-4-10-18;/h2-6,9-12,21H,7-8,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyPBXVMBITDDMRAJ-UHFFFAOYSA-N
MW479.41 g/mol
LogP4.63
Rot. Bonds7

About 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110989938) has the molecular formula C22H30IN3O and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110989938
Molecular FormulaC22H30IN3O
Molecular Weight479.41 g/mol
Exact Mass479.14
IUPAC Name1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1COCc1ccccc1)NC1CCCC1.I
InChIInChI=1S/C22H29N3O.HI/c1-23-22(25-21-13-7-8-14-21)24-15-19-11-5-6-12-20(19)17-26-16-18-9-3-2-4-10-18;/h2-6,9-12,21H,7-8,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyPBXVMBITDDMRAJ-UHFFFAOYSA-N
XLogP4.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.63
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

2-methyl-1-(2-methylcyclopropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111963526
1-cyclopentyl-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111771191
1-cyclopentyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110989646
1-cyclopentyl-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991294
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110979986
1-butyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151109
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-[(2-cyclobutyloxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 111625898
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985405
1-cyclopentyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110992460
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255952

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 110989938) is 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1COCc1ccccc1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PBXVMBITDDMRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.HI/c1-23-22(25-21-13-7-8-14-21)24-15-19-11-5-6-12-20(19)17-26-16-18-9-3-2-4-10-18;/h2-6,9-12,21H,7-8,13-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 479.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110989938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).