1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide

C22H30IN3O2 — CID 109407728

IUPAC1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC1(c2ccccc2OC)CC1.I
InChIInChI=1S/C22H29N3O2.HI/c1-23-21(24-14-18(15-26)17-8-4-3-5-9-17)25-16-22(12-13-22)19-10-6-7-11-20(19)27-2;/h3-11,18,26H,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyITZFREMLNUTURF-UHFFFAOYSA-N
MW495.41 g/mol
LogP3.29
Rot. Bonds8

About 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109407728) has the molecular formula C22H30IN3O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109407728
Molecular FormulaC22H30IN3O2
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC1(c2ccccc2OC)CC1.I
InChIInChI=1S/C22H29N3O2.HI/c1-23-21(24-14-18(15-26)17-8-4-3-5-9-17)25-16-22(12-13-22)19-10-6-7-11-20(19)27-2;/h3-11,18,26H,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyITZFREMLNUTURF-UHFFFAOYSA-N
XLogP3.29
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.29
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

1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949244
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
1-[5-(diethylamino)pentan-2-yl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
CID 110999139
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967683
4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872837
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111260552
1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410766
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111796208

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (CID 109407728) is 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(CO)c1ccccc1)NCC1(c2ccccc2OC)CC1.I.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ITZFREMLNUTURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.HI/c1-23-21(24-14-18(15-26)17-8-4-3-5-9-17)25-16-22(12-13-22)19-10-6-7-11-20(19)27-2;/h3-11,18,26H,12-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109407728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).