3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H31IN4S — CID 111724690

IUPAC3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H30N4S.HI/c1-16(2)20-24-19(15-26-20)9-11-23-21(22-3)25-12-10-18(14-25)13-17-7-5-4-6-8-17;/h4-8,15-16,18H,9-14H2,1-3H3,(H,22,23);1H
InChIKeyPPJKFGPWALOPOG-UHFFFAOYSA-N
MW498.48 g/mol
LogP4.57
Rot. Bonds6

About 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111724690) has the molecular formula C21H31IN4S and a molecular weight of 498.48 g/mol. Its IUPAC name is 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111724690
Molecular FormulaC21H31IN4S
Molecular Weight498.48 g/mol
Exact Mass498.13
IUPAC Name3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H30N4S.HI/c1-16(2)20-24-19(15-26-20)9-11-23-21(22-3)25-12-10-18(14-25)13-17-7-5-4-6-8-17;/h4-8,15-16,18H,9-14H2,1-3H3,(H,22,23);1H
InChIKeyPPJKFGPWALOPOG-UHFFFAOYSA-N
XLogP4.57
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-3-phenyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111723011
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526522
N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144271
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527641
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749144
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725162
3-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724700
N',3,3-trimethyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111738430

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111724690) is 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1csc(C(C)C)n1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PPJKFGPWALOPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S.HI/c1-16(2)20-24-19(15-26-20)9-11-23-21(22-3)25-12-10-18(14-25)13-17-7-5-4-6-8-17;/h4-8,15-16,18H,9-14H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 498.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111724690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).