1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H39IN4O4 — CID 111377414

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCN1CC(C)OC(C)C1.I
InChIInChI=1S/C22H38N4O4.HI/c1-7-23-22(24-9-8-10-26-14-16(2)30-17(3)15-26)25-13-18-11-19(27-4)21(29-6)20(12-18)28-5;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyTUWSIOZYDNOFQJ-UHFFFAOYSA-N
MW550.48 g/mol
LogP2.88
Rot. Bonds10

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377414) has the molecular formula C22H39IN4O4 and a molecular weight of 550.48 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111377414
Molecular FormulaC22H39IN4O4
Molecular Weight550.48 g/mol
Exact Mass550.20
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCN1CC(C)OC(C)C1.I
InChIInChI=1S/C22H38N4O4.HI/c1-7-23-22(24-9-8-10-26-14-16(2)30-17(3)15-26)25-13-18-11-19(27-4)21(29-6)20(12-18)28-5;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyTUWSIOZYDNOFQJ-UHFFFAOYSA-N
XLogP2.88
TPSA76.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871609
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954362
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340250
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
CID 111376381
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377350
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675043
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171018
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377399

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377414) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCN1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is TUWSIOZYDNOFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4.HI/c1-7-23-22(24-9-8-10-26-14-16(2)30-17(3)15-26)25-13-18-11-19(27-4)21(29-6)20(12-18)28-5;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 550.48 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).