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

C18H35N5O3S — CID 109395650

IUPACN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1
InChIInChI=1S/C18H35N5O3S/c1-19-18(20-13-16-4-7-23(8-5-16)27(2,24)25)22-6-3-17(15-22)14-21-9-11-26-12-10-21/h16-17H,3-15H2,1-2H3,(H,19,20)
InChIKeyWPDPYESDNPYCRG-UHFFFAOYSA-N
MW401.58 g/mol
LogP-0.11
Rot. Bonds5

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

N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 109395650) has the molecular formula C18H35N5O3S and a molecular weight of 401.58 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID109395650
Molecular FormulaC18H35N5O3S
Molecular Weight401.58 g/mol
Exact Mass401.25
IUPAC NameN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1
InChIInChI=1S/C18H35N5O3S/c1-19-18(20-13-16-4-7-23(8-5-16)27(2,24)25)22-6-3-17(15-22)14-21-9-11-26-12-10-21/h16-17H,3-15H2,1-2H3,(H,19,20)
InChIKeyWPDPYESDNPYCRG-UHFFFAOYSA-N
XLogP-0.11
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 5-0.11
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'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide (CID 109395650) is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1.
What is the InChIKey of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is WPDPYESDNPYCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3S/c1-19-18(20-13-16-4-7-23(8-5-16)27(2,24)25)22-6-3-17(15-22)14-21-9-11-26-12-10-21/h16-17H,3-15H2,1-2H3,(H,19,20).
What are the key properties of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 401.58 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 109395650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).