N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C19H37N3O — CID 109443975

IUPACN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CC(CCO)CC(C)C)N1CC2CCCCC2C1
InChIInChI=1S/C19H37N3O/c1-4-20-19(21-12-16(9-10-23)11-15(2)3)22-13-17-7-5-6-8-18(17)14-22/h15-18,23H,4-14H2,1-3H3,(H,20,21)
InChIKeySRLASEPEMAUIFB-UHFFFAOYSA-N
MW323.52 g/mol
LogP3.12
Rot. Bonds7

About N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443975) has the molecular formula C19H37N3O and a molecular weight of 323.52 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443975
Molecular FormulaC19H37N3O
Molecular Weight323.52 g/mol
Exact Mass323.29
IUPAC NameN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CC(CCO)CC(C)C)N1CC2CCCCC2C1
InChIInChI=1S/C19H37N3O/c1-4-20-19(21-12-16(9-10-23)11-15(2)3)22-13-17-7-5-6-8-18(17)14-22/h15-18,23H,4-14H2,1-3H3,(H,20,21)
InChIKeySRLASEPEMAUIFB-UHFFFAOYSA-N
XLogP3.12
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443974
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449830
N,2-diethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487023
N-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444302
1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111546712
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111546932
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443099
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443396
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(4-methylcyclohexyl)guanidine
CID 111789890
N-ethyl-3,5-dimethyl-N'-(2-methylpropyl)piperidine-1-carboximidamide
CID 111154559
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789911

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443975) is N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CC(CCO)CC(C)C)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is SRLASEPEMAUIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O/c1-4-20-19(21-12-16(9-10-23)11-15(2)3)22-13-17-7-5-6-8-18(17)14-22/h15-18,23H,4-14H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 323.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).