N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H36IN5S — CID 119154325

IUPACN'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCSCC1)N1CCC(CN2CCCCC2)C1.I
InChIInChI=1S/C18H35N5S.HI/c1-19-18(20-6-10-21-11-13-24-14-12-21)23-9-5-17(16-23)15-22-7-3-2-4-8-22;/h17H,2-16H2,1H3,(H,19,20);1H
InChIKeyMZCPWNGSQKVQRO-UHFFFAOYSA-N
MW481.49 g/mol
LogP2.04
Rot. Bonds5

About N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119154325) has the molecular formula C18H36IN5S and a molecular weight of 481.49 g/mol. Its IUPAC name is N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119154325
Molecular FormulaC18H36IN5S
Molecular Weight481.49 g/mol
Exact Mass481.17
IUPAC NameN'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCSCC1)N1CCC(CN2CCCCC2)C1.I
InChIInChI=1S/C18H35N5S.HI/c1-19-18(20-6-10-21-11-13-24-14-12-21)23-9-5-17(16-23)15-22-7-3-2-4-8-22;/h17H,2-16H2,1H3,(H,19,20);1H
InChIKeyMZCPWNGSQKVQRO-UHFFFAOYSA-N
XLogP2.04
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737756
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737757
N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996288
N-(2-cyclohexyl-2-hydroxyethyl)-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119155306
N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119156330
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996894
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119157692
N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978469
N-[2-(azepan-1-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144084
N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 109406204
N-(2,2-dicyclopropylethyl)-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 75425469
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748072

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 119154325) is N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCSCC1)N1CCC(CN2CCCCC2)C1.I.
What is the InChIKey of N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MZCPWNGSQKVQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5S.HI/c1-19-18(20-6-10-21-11-13-24-14-12-21)23-9-5-17(16-23)15-22-7-3-2-4-8-22;/h17H,2-16H2,1H3,(H,19,20);1H.
What are the key properties of N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 481.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119154325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).