N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C21H33N5 — CID 109442785

IUPACN-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CC2CCCCC2C1
InChIInChI=1S/C21H33N5/c1-2-22-21(26-15-18-7-3-4-8-19(18)16-26)24-14-17-9-10-20(23-13-17)25-11-5-6-12-25/h9-10,13,18-19H,2-8,11-12,14-16H2,1H3,(H,22,24)
InChIKeyXHLBTUSNXIDUBX-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.27
Rot. Bonds4

About N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442785) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442785
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC NameN-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CC2CCCCC2C1
InChIInChI=1S/C21H33N5/c1-2-22-21(26-15-18-7-3-4-8-19(18)16-26)24-14-17-9-10-20(23-13-17)25-11-5-6-12-25/h9-10,13,18-19H,2-8,11-12,14-16H2,1H3,(H,22,24)
InChIKeyXHLBTUSNXIDUBX-UHFFFAOYSA-N
XLogP3.27
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955079
(3R)-N-ethyl-3-hydroxy-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551496
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442373
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442372
N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442692
methyl 1-[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254216
N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960640
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111186250
(3R)-N-ethyl-3-hydroxy-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111551498
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442763
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724175

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442785) is N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is XHLBTUSNXIDUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-2-22-21(26-15-18-7-3-4-8-19(18)16-26)24-14-17-9-10-20(23-13-17)25-11-5-6-12-25/h9-10,13,18-19H,2-8,11-12,14-16H2,1H3,(H,22,24).
What are the key properties of N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 355.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).