N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

C16H31IN6 — CID 111743654

IUPACN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C16H30N6.HI/c1-5-13(6-2)14-8-9-22(11-14)16(17-7-3)18-10-15-20-19-12-21(15)4;/h12-14H,5-11H2,1-4H3,(H,17,18);1H
InChIKeyQONVSWKMXVASGN-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.66
Rot. Bonds6

About N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743654) has the molecular formula C16H31IN6 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743654
Molecular FormulaC16H31IN6
Molecular Weight434.37 g/mol
Exact Mass434.17
IUPAC NameN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C16H30N6.HI/c1-5-13(6-2)14-8-9-22(11-14)16(17-7-3)18-10-15-20-19-12-21(15)4;/h12-14H,5-11H2,1-4H3,(H,17,18);1H
InChIKeyQONVSWKMXVASGN-UHFFFAOYSA-N
XLogP2.66
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724371
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426957
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743709
N-ethyl-3-pentan-3-yl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743876
N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111744075
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816
N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743975
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734931
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301311
N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111242561
N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111148984
N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743785

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111743654) is N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nncn1C)N1CCC(C(CC)CC)C1.I.
What is the InChIKey of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QONVSWKMXVASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6.HI/c1-5-13(6-2)14-8-9-22(11-14)16(17-7-3)18-10-15-20-19-12-21(15)4;/h12-14H,5-11H2,1-4H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).