1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine

C22H35N3O2 — CID 111620800

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C22H35N3O2/c1-23-22(24-14-8-15-26-20-11-6-3-7-12-20)25-17-19-13-16-27-21(19)18-9-4-2-5-10-18/h2,4-5,9-10,19-21H,3,6-8,11-17H2,1H3,(H2,23,24,25)
InChIKeyWIRGNZKJBFGJPY-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.67
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine

1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine (PubChem CID 111620800) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
PubChem CID111620800
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C22H35N3O2/c1-23-22(24-14-8-15-26-20-11-6-3-7-12-20)25-17-19-13-16-27-21(19)18-9-4-2-5-10-18/h2,4-5,9-10,19-21H,3,6-8,11-17H2,1H3,(H2,23,24,25)
InChIKeyWIRGNZKJBFGJPY-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111644022
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620894
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374906
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620168
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620851

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine (CID 111620800) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine is C/N=C(\NCCCOC1CCCCC1)NCC1CCOC1c1ccccc1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The InChIKey is WIRGNZKJBFGJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-23-22(24-14-8-15-26-20-11-6-3-7-12-20)25-17-19-13-16-27-21(19)18-9-4-2-5-10-18/h2,4-5,9-10,19-21H,3,6-8,11-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine has a molecular weight of 373.54 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111620800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).