1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H33IN4O2 — CID 110990252

IUPAC1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC1CCCC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-15-13-25(14-16(2)27-15)20(26)18-10-8-17(9-11-18)12-23-21(22-3)24-19-6-4-5-7-19;/h8-11,15-16,19H,4-7,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyORUFGWMPZNQCOC-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.16
Rot. Bonds4

About 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110990252) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110990252
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC1CCCC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-15-13-25(14-16(2)27-15)20(26)18-10-8-17(9-11-18)12-23-21(22-3)24-19-6-4-5-7-19;/h8-11,15-16,19H,4-7,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyORUFGWMPZNQCOC-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957318
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
1-[(2-chlorophenyl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174037
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229696
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210928
1-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943121
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247798
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111261645

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 110990252) is 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ORUFGWMPZNQCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-15-13-25(14-16(2)27-15)20(26)18-10-8-17(9-11-18)12-23-21(22-3)24-19-6-4-5-7-19;/h8-11,15-16,19H,4-7,12-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110990252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).