1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C21H37IN4O3S — CID 111935506

IUPAC1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H36N4O3S.HI/c1-5-22-21(23-15-18-6-8-20(9-7-18)29(4,26)27)24-16-19(14-17(2)3)25-10-12-28-13-11-25;/h6-9,17,19H,5,10-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyZZOVMMLQWBJHJI-UHFFFAOYSA-N
MW552.52 g/mol
LogP2.51
Rot. Bonds9

About 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111935506) has the molecular formula C21H37IN4O3S and a molecular weight of 552.52 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111935506
Molecular FormulaC21H37IN4O3S
Molecular Weight552.52 g/mol
Exact Mass552.16
IUPAC Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H36N4O3S.HI/c1-5-22-21(23-15-18-6-8-20(9-7-18)29(4,26)27)24-16-19(14-17(2)3)25-10-12-28-13-11-25;/h6-9,17,19H,5,10-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyZZOVMMLQWBJHJI-UHFFFAOYSA-N
XLogP2.51
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935688
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111934960
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935307
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111934961
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111714459
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111934892
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111935616
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935752
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374487
4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873339
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111935617
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111216987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111935506) is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZZOVMMLQWBJHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S.HI/c1-5-22-21(23-15-18-6-8-20(9-7-18)29(4,26)27)24-16-19(14-17(2)3)25-10-12-28-13-11-25;/h6-9,17,19H,5,10-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 552.52 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111935506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).