N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide

C21H30N4OS — CID 111731999

IUPACN-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C)cs1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H30N4OS/c1-4-22-21(23-12-5-6-20-24-16(2)15-27-20)25-13-11-18(14-25)17-7-9-19(26-3)10-8-17/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,22,23)
InChIKeyGGJJYTOXEJVHEC-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.85
Rot. Bonds7

About N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111731999) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111731999
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C)cs1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H30N4OS/c1-4-22-21(23-12-5-6-20-24-16(2)15-27-20)25-13-11-18(14-25)17-7-9-19(26-3)10-8-17/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,22,23)
InChIKeyGGJJYTOXEJVHEC-UHFFFAOYSA-N
XLogP3.85
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723572
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255216
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506
N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427277
N-ethyl-3,5-dimethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111153921
N-ethyl-3-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)pyrrolidine-1-carboximidamide
CID 111731125
N-ethyl-4-methyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-1-carboximidamide
CID 111211651
3-benzyl-N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725396
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731533
N-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161
N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111732306

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide (CID 111731999) is N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCc1nc(C)cs1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is GGJJYTOXEJVHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-4-22-21(23-12-5-6-20-24-16(2)15-27-20)25-13-11-18(14-25)17-7-9-19(26-3)10-8-17/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 386.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111731999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).