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

C15H26N4OS — CID 75532658

IUPACN-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCOCCCN/C(=N\Cc1csc(C)n1)N1CCCC1
InChIInChI=1S/C15H26N4OS/c1-3-20-10-6-7-16-15(19-8-4-5-9-19)17-11-14-12-21-13(2)18-14/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyCJCRDINLXYHRBQ-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.42
Rot. Bonds7

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

N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 75532658) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID75532658
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC NameN-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCOCCCN/C(=N\Cc1csc(C)n1)N1CCCC1
InChIInChI=1S/C15H26N4OS/c1-3-20-10-6-7-16-15(19-8-4-5-9-19)17-11-14-12-21-13(2)18-14/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyCJCRDINLXYHRBQ-UHFFFAOYSA-N
XLogP2.42
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide (CID 75532658) is N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide is CCOCCCN/C(=N\Cc1csc(C)n1)N1CCCC1.
What is the InChIKey of N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is CJCRDINLXYHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-3-20-10-6-7-16-15(19-8-4-5-9-19)17-11-14-12-21-13(2)18-14/h12H,3-11H2,1-2H3,(H,16,17).
What are the key properties of N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 310.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 75532658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).