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

C21H35IN4O2 — CID 111151227

IUPAC1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCC.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-7-12-23-21(22-6-2)24-13-18-8-10-19(11-9-18)20(26)25-14-16(3)27-17(4)15-25;/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyVAMKZJIHWBSMAZ-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.41
Rot. Bonds7

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

1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111151227) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111151227
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCC.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-7-12-23-21(22-6-2)24-13-18-8-10-19(11-9-18)20(26)25-14-16(3)27-17(4)15-25;/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyVAMKZJIHWBSMAZ-UHFFFAOYSA-N
XLogP3.41
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.41
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944125
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine
CID 111083701
1-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255728
1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111149537
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395195
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712468
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183042
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234928
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215886
1-butyl-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151513
N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210198

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111151227) is 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is CCCCN/C(=N/Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCC.I.
What is the InChIKey of 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is VAMKZJIHWBSMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-5-7-12-23-21(22-6-2)24-13-18-8-10-19(11-9-18)20(26)25-14-16(3)27-17(4)15-25;/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111151227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).