2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

C24H43IN4O2 — CID 111712920

IUPAC2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(CN2CC(C)OC(C)C2)cc1)NCC.I
InChIInChI=1S/C24H42N4O2.HI/c1-5-7-21(12-13-29)14-26-24(25-6-2)27-15-22-8-10-23(11-9-22)18-28-16-19(3)30-20(4)17-28;/h8-11,19-21,29H,5-7,12-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyHYOKNJYJQUVGEN-UHFFFAOYSA-N
MW546.54 g/mol
LogP3.77
Rot. Bonds11

About 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111712920) has the molecular formula C24H43IN4O2 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111712920
Molecular FormulaC24H43IN4O2
Molecular Weight546.54 g/mol
Exact Mass546.24
IUPAC Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(CN2CC(C)OC(C)C2)cc1)NCC.I
InChIInChI=1S/C24H42N4O2.HI/c1-5-7-21(12-13-29)14-26-24(25-6-2)27-15-22-8-10-23(11-9-22)18-28-16-19(3)30-20(4)17-28;/h8-11,19-21,29H,5-7,12-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyHYOKNJYJQUVGEN-UHFFFAOYSA-N
XLogP3.77
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
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

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712468
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111712285
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111714682
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929055
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189737
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111712912
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258125
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111711916
3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941780

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111712920) is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/Cc1ccc(CN2CC(C)OC(C)C2)cc1)NCC.I.
What is the InChIKey of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is HYOKNJYJQUVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2.HI/c1-5-7-21(12-13-29)14-26-24(25-6-2)27-15-22-8-10-23(11-9-22)18-28-16-19(3)30-20(4)17-28;/h8-11,19-21,29H,5-7,12-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 546.54 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111712920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).