N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C19H38IN5O3S — CID 109395647

IUPACN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C19H37N5O3S.HI/c1-3-20-19(21-14-17-5-8-24(9-6-17)28(2,25)26)23-7-4-18(16-23)15-22-10-12-27-13-11-22;/h17-18H,3-16H2,1-2H3,(H,20,21);1H
InChIKeyKRJQRZLXFYLKDU-UHFFFAOYSA-N
MW543.52 g/mol
LogP0.90
Rot. Bonds6

About N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 109395647) has the molecular formula C19H38IN5O3S and a molecular weight of 543.52 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID109395647
Molecular FormulaC19H38IN5O3S
Molecular Weight543.52 g/mol
Exact Mass543.17
IUPAC NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C19H37N5O3S.HI/c1-3-20-19(21-14-17-5-8-24(9-6-17)28(2,25)26)23-7-4-18(16-23)15-22-10-12-27-13-11-22;/h17-18H,3-16H2,1-2H3,(H,20,21);1H
InChIKeyKRJQRZLXFYLKDU-UHFFFAOYSA-N
XLogP0.90
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 50.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 109395647) is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KRJQRZLXFYLKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3S.HI/c1-3-20-19(21-14-17-5-8-24(9-6-17)28(2,25)26)23-7-4-18(16-23)15-22-10-12-27-13-11-22;/h17-18H,3-16H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109395647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).