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

C23H38N6 — CID 109442763

IUPACN-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)N1CC2CCCCC2C1
InChIInChI=1S/C23H38N6/c1-3-24-23(29-17-20-7-5-6-8-21(20)18-29)26-16-19-9-10-25-22(15-19)28-13-11-27(4-2)12-14-28/h9-10,15,20-21H,3-8,11-14,16-18H2,1-2H3,(H,24,26)
InChIKeyWUJPLZHFMCIYBE-UHFFFAOYSA-N
MW398.60 g/mol
LogP2.81
Rot. Bonds5

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

N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442763) has the molecular formula C23H38N6 and a molecular weight of 398.60 g/mol. Its IUPAC name is N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442763
Molecular FormulaC23H38N6
Molecular Weight398.60 g/mol
Exact Mass398.32
IUPAC NameN-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)N1CC2CCCCC2C1
InChIInChI=1S/C23H38N6/c1-3-24-23(29-17-20-7-5-6-8-21(20)18-29)26-16-19-9-10-25-22(15-19)28-13-11-27(4-2)12-14-28/h9-10,15,20-21H,3-8,11-14,16-18H2,1-2H3,(H,24,26)
InChIKeyWUJPLZHFMCIYBE-UHFFFAOYSA-N
XLogP2.81
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 52.81
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-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735766
N-ethyl-3,5-dimethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111154175
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443404
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442785
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111918717
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980659
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111189806
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848945
N-ethyl-4-phenyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962078
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111397395

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442763) is N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is WUJPLZHFMCIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6/c1-3-24-23(29-17-20-7-5-6-8-21(20)18-29)26-16-19-9-10-25-22(15-19)28-13-11-27(4-2)12-14-28/h9-10,15,20-21H,3-8,11-14,16-18H2,1-2H3,(H,24,26).
What are the key properties of N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 398.60 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).