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

C19H36N4O — CID 109443733

IUPACN-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CC1CCCN1CCOC)N1CC2CCCCC2C1
InChIInChI=1S/C19H36N4O/c1-3-20-19(23-14-16-7-4-5-8-17(16)15-23)21-13-18-9-6-10-22(18)11-12-24-2/h16-18H,3-15H2,1-2H3,(H,20,21)
InChIKeyLVDJQDQMHJHZLM-UHFFFAOYSA-N
MW336.52 g/mol
LogP2.18
Rot. Bonds6

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

N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443733) has the molecular formula C19H36N4O and a molecular weight of 336.52 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443733
Molecular FormulaC19H36N4O
Molecular Weight336.52 g/mol
Exact Mass336.29
IUPAC NameN-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CC1CCCN1CCOC)N1CC2CCCCC2C1
InChIInChI=1S/C19H36N4O/c1-3-20-19(23-14-16-7-4-5-8-17(16)15-23)21-13-18-9-6-10-22(18)11-12-24-2/h16-18H,3-15H2,1-2H3,(H,20,21)
InChIKeyLVDJQDQMHJHZLM-UHFFFAOYSA-N
XLogP2.18
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 52.18
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

1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527457
1-cyclopropyl-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 110989004
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111575823
N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435732
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111568248
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415934
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370675
methyl 1-[N'-[(1-butylpiperidin-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253011
tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466036
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387195
4-acetyl-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964070

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443733) is N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CC1CCCN1CCOC)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is LVDJQDQMHJHZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O/c1-3-20-19(23-14-16-7-4-5-8-17(16)15-23)21-13-18-9-6-10-22(18)11-12-24-2/h16-18H,3-15H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 336.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).