1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C21H35IN4O2 — CID 111136574

IUPAC1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CC(C)OC(C)C2)cc1)NCC1CCCO1.I
InChIInChI=1S/C21H34N4O2.HI/c1-16-13-25(14-17(2)27-16)15-19-8-6-18(7-9-19)11-23-21(22-3)24-12-20-5-4-10-26-20;/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyVZAQBXPLBMNLSF-UHFFFAOYSA-N
MW502.44 g/mol
LogP2.76
Rot. Bonds6

About 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111136574) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111136574
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CC(C)OC(C)C2)cc1)NCC1CCCO1.I
InChIInChI=1S/C21H34N4O2.HI/c1-16-13-25(14-17(2)27-16)15-19-8-6-18(7-9-19)11-23-21(22-3)24-12-20-5-4-10-26-20;/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyVZAQBXPLBMNLSF-UHFFFAOYSA-N
XLogP2.76
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 52.76
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-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760930
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111760931
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136601
1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138202
1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130018
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137596
2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111789075
1-[(2,5-difluorophenyl)methyl]-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902582

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111136574) is 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CC(C)OC(C)C2)cc1)NCC1CCCO1.I.
What is the InChIKey of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VZAQBXPLBMNLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-16-13-25(14-17(2)27-16)15-19-8-6-18(7-9-19)11-23-21(22-3)24-12-20-5-4-10-26-20;/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111136574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).