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

C20H42IN5O3S — CID 111936322

IUPAC1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NCC1CCN(S(C)(=O)=O)CC1)N1CCOCC1.I
InChIInChI=1S/C20H41N5O3S.HI/c1-5-18(6-2)19(24-11-13-28-14-12-24)16-23-20(21-3)22-15-17-7-9-25(10-8-17)29(4,26)27;/h17-19H,5-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyXIBFMANCCYLPAQ-UHFFFAOYSA-N
MW559.56 g/mol
LogP1.58
Rot. Bonds9

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

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111936322) has the molecular formula C20H42IN5O3S and a molecular weight of 559.56 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111936322
Molecular FormulaC20H42IN5O3S
Molecular Weight559.56 g/mol
Exact Mass559.21
IUPAC Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NCC1CCN(S(C)(=O)=O)CC1)N1CCOCC1.I
InChIInChI=1S/C20H41N5O3S.HI/c1-5-18(6-2)19(24-11-13-28-14-12-24)16-23-20(21-3)22-15-17-7-9-25(10-8-17)29(4,26)27;/h17-19H,5-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyXIBFMANCCYLPAQ-UHFFFAOYSA-N
XLogP1.58
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 51.58
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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111936614
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330239
2-(cyclopropylmethylamino)-N-(3-ethyl-2-morpholin-4-ylpentyl)acetamide
CID 119841694
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111936630
3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111936273
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111936322) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NCC1CCN(S(C)(=O)=O)CC1)N1CCOCC1.I.
What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XIBFMANCCYLPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O3S.HI/c1-5-18(6-2)19(24-11-13-28-14-12-24)16-23-20(21-3)22-15-17-7-9-25(10-8-17)29(4,26)27;/h17-19H,5-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 559.56 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111936322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).