1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C21H33F2IN4O2 — CID 111004328

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C21H32F2N4O2.HI/c1-24-20(25-15-17-7-3-4-8-18(17)29-19(22)23)26-16-21(9-5-2-6-10-21)27-11-13-28-14-12-27;/h3-4,7-8,19H,2,5-6,9-16H2,1H3,(H2,24,25,26);1H
InChIKeyKGHWJCGNASANAZ-UHFFFAOYSA-N
MW538.42 g/mol
LogP3.61
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111004328) has the molecular formula C21H33F2IN4O2 and a molecular weight of 538.42 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111004328
Molecular FormulaC21H33F2IN4O2
Molecular Weight538.42 g/mol
Exact Mass538.16
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C21H32F2N4O2.HI/c1-24-20(25-15-17-7-3-4-8-18(17)29-19(22)23)26-16-21(9-5-2-6-10-21)27-11-13-28-14-12-27;/h3-4,7-8,19H,2,5-6,9-16H2,1H3,(H2,24,25,26);1H
InChIKeyKGHWJCGNASANAZ-UHFFFAOYSA-N
XLogP3.61
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111865543
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111003831
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111865488
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004080
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111839301
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111865235
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004466
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111003876
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004121
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003169
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003674

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111004328) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is KGHWJCGNASANAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O2.HI/c1-24-20(25-15-17-7-3-4-8-18(17)29-19(22)23)26-16-21(9-5-2-6-10-21)27-11-13-28-14-12-27;/h3-4,7-8,19H,2,5-6,9-16H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 538.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111004328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).