N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C20H32N4S — CID 109443585

IUPACN'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)N1CC2CCCCC2C1
InChIInChI=1S/C20H32N4S/c1-21-20(24-14-16-7-2-3-8-17(16)15-24)22-13-18(19-9-6-12-25-19)23-10-4-5-11-23/h6,9,12,16-18H,2-5,7-8,10-11,13-15H2,1H3,(H,21,22)
InChIKeyMIUKDFUKZYWIEG-UHFFFAOYSA-N
MW360.57 g/mol
LogP3.58
Rot. Bonds4

About N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443585) has the molecular formula C20H32N4S and a molecular weight of 360.57 g/mol. Its IUPAC name is N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443585
Molecular FormulaC20H32N4S
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC NameN'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)N1CC2CCCCC2C1
InChIInChI=1S/C20H32N4S/c1-21-20(24-14-16-7-2-3-8-17(16)15-24)22-13-18(19-9-6-12-25-19)23-10-4-5-11-23/h6,9,12,16-18H,2-5,7-8,10-11,13-15H2,1H3,(H,21,22)
InChIKeyMIUKDFUKZYWIEG-UHFFFAOYSA-N
XLogP3.58
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441687
N',3-dimethyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111143745
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443260
4-ethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide
CID 111959415
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide
CID 110933601
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740527
ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162567
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442178
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109449296
2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760063
3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737388
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443585) is N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCC(c1cccs1)N1CCCC1)N1CC2CCCCC2C1.
What is the InChIKey of N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is MIUKDFUKZYWIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4S/c1-21-20(24-14-16-7-2-3-8-17(16)15-24)22-13-18(19-9-6-12-25-19)23-10-4-5-11-23/h6,9,12,16-18H,2-5,7-8,10-11,13-15H2,1H3,(H,21,22).
What are the key properties of N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 360.57 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).