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

C19H37N5O3S — CID 109395648

IUPACN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1
InChIInChI=1S/C19H37N5O3S/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)
InChIKeyXYHUSXZRRKKFJE-UHFFFAOYSA-N
MW415.60 g/mol
LogP0.28
Rot. Bonds6

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

N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 109395648) has the molecular formula C19H37N5O3S and a molecular weight of 415.60 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID109395648
Molecular FormulaC19H37N5O3S
Molecular Weight415.60 g/mol
Exact Mass415.26
IUPAC NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1
InChIInChI=1S/C19H37N5O3S/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)
InChIKeyXYHUSXZRRKKFJE-UHFFFAOYSA-N
XLogP0.28
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 50.28
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'}

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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?
The IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide (CID 109395648) is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1.
What is the InChIKey of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is XYHUSXZRRKKFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3S/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).
What are the key properties of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 415.60 g/mol, XLogP of 0.28, 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 is sourced from PubChem (CID 109395648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).