N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C21H31IN4S — CID 111723572

IUPACN-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCc1nc(C)cs1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H30N4S.HI/c1-3-22-21(23-13-8-7-11-20-24-17(2)16-26-20)25-14-12-19(15-25)18-9-5-4-6-10-18;/h4-6,9-10,16,19H,3,7-8,11-15H2,1-2H3,(H,22,23);1H
InChIKeyLYMKTZSGIDCOCI-UHFFFAOYSA-N
MW498.48 g/mol
LogP4.85
Rot. Bonds7

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

N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723572) has the molecular formula C21H31IN4S and a molecular weight of 498.48 g/mol. Its IUPAC name is N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111723572
Molecular FormulaC21H31IN4S
Molecular Weight498.48 g/mol
Exact Mass498.13
IUPAC NameN-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCc1nc(C)cs1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H30N4S.HI/c1-3-22-21(23-13-8-7-11-20-24-17(2)16-26-20)25-14-12-19(15-25)18-9-5-4-6-10-18;/h4-6,9-10,16,19H,3,7-8,11-15H2,1-2H3,(H,22,23);1H
InChIKeyLYMKTZSGIDCOCI-UHFFFAOYSA-N
XLogP4.85
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
CID 111731999
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
3-benzyl-N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725396
N-ethyl-4-methyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-1-carboximidamide
CID 111211651
N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427277
N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727255
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-3,5-dimethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111153921
N-ethyl-3-phenyl-N'-(2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723334
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255216
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724171

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111723572) is N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCc1nc(C)cs1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LYMKTZSGIDCOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S.HI/c1-3-22-21(23-13-8-7-11-20-24-17(2)16-26-20)25-14-12-19(15-25)18-9-5-4-6-10-18;/h4-6,9-10,16,19H,3,7-8,11-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 498.48 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).