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

C18H29IN4O — CID 109443404

IUPACN-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H28N4O.HI/c1-3-19-18(21-11-14-8-9-20-17(10-14)23-2)22-12-15-6-4-5-7-16(15)13-22;/h8-10,15-16H,3-7,11-13H2,1-2H3,(H,19,21);1H
InChIKeyDJEFWQOEAQCENB-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.30
Rot. Bonds4

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

N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443404) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443404
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC NameN-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H28N4O.HI/c1-3-19-18(21-11-14-8-9-20-17(10-14)23-2)22-12-15-6-4-5-7-16(15)13-22;/h8-10,15-16H,3-7,11-13H2,1-2H3,(H,19,21);1H
InChIKeyDJEFWQOEAQCENB-UHFFFAOYSA-N
XLogP3.30
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442778
3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111725649
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'-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962082
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441928
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527279
N-ethyl-4-(2-hydroxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185985
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290152
N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111165778
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444368

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443404) is N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(OC)c1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is DJEFWQOEAQCENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-3-19-18(21-11-14-8-9-20-17(10-14)23-2)22-12-15-6-4-5-7-16(15)13-22;/h8-10,15-16H,3-7,11-13H2,1-2H3,(H,19,21);1H.
What are the key properties of N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).