N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide

C16H30N6 — CID 111734931

IUPACN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1CC)N1CCC(CC(C)C)C1
InChIInChI=1S/C16H30N6/c1-5-17-16(18-10-15-20-19-12-21(15)6-2)22-8-7-14(11-22)9-13(3)4/h12-14H,5-11H2,1-4H3,(H,17,18)
InChIKeyWYISWBMAHBVSRG-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.13
Rot. Bonds6

About N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide (PubChem CID 111734931) has the molecular formula C16H30N6 and a molecular weight of 306.46 g/mol. Its IUPAC name is N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
PubChem CID111734931
Molecular FormulaC16H30N6
Molecular Weight306.46 g/mol
Exact Mass306.25
IUPAC NameN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1CC)N1CCC(CC(C)C)C1
InChIInChI=1S/C16H30N6/c1-5-17-16(18-10-15-20-19-12-21(15)6-2)22-8-7-14(11-22)9-13(3)4/h12-14H,5-11H2,1-4H3,(H,17,18)
InChIKeyWYISWBMAHBVSRG-UHFFFAOYSA-N
XLogP2.13
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.13
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'}

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734891
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527334
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734174
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740370
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743654
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734214
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185812
N-ethyl-3-(2-methylpropyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734024
3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]-2,2-dimethylpropanamide
CID 111734447
N-ethyl-3-(2-methylpropyl)-N'-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide
CID 111734077
N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111748894
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734061

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide (CID 111734931) is N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nncn1CC)N1CCC(CC(C)C)C1.
What is the InChIKey of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide?
The InChIKey is WYISWBMAHBVSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6/c1-5-17-16(18-10-15-20-19-12-21(15)6-2)22-8-7-14(11-22)9-13(3)4/h12-14H,5-11H2,1-4H3,(H,17,18).
What are the key properties of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide has a molecular weight of 306.46 g/mol, XLogP of 2.13, 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-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111734931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).