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

C18H33N3O — CID 109443075

IUPACN'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCCOCC1CC1)N1CC2CCCCC2C1
InChIInChI=1S/C18H33N3O/c1-2-19-18(20-10-5-11-22-14-15-8-9-15)21-12-16-6-3-4-7-17(16)13-21/h15-17H,2-14H2,1H3,(H,19,20)
InChIKeyZEXOAEOYVYVWMZ-UHFFFAOYSA-N
MW307.48 g/mol
LogP2.89
Rot. Bonds7

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

N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443075) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443075
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC NameN'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCCOCC1CC1)N1CC2CCCCC2C1
InChIInChI=1S/C18H33N3O/c1-2-19-18(20-10-5-11-22-14-15-8-9-15)21-12-16-6-3-4-7-17(16)13-21/h15-17H,2-14H2,1H3,(H,19,20)
InChIKeyZEXOAEOYVYVWMZ-UHFFFAOYSA-N
XLogP2.89
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994791
4-acetyl-N'-[2-(cyclopropylmethoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 111546975
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N-ethyl-N'-[3-(furan-2-ylmethoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443412
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442350
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441893
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442361
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111745699
N,2-diethyl-N'-[3-(oxan-4-ylmethoxy)propyl]thiomorpholine-4-carboximidamide
CID 109484910

Frequently Asked Questions

What is the IUPAC name of N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443075) is N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CCCOCC1CC1)N1CC2CCCCC2C1.
What is the InChIKey of N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is ZEXOAEOYVYVWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O/c1-2-19-18(20-10-5-11-22-14-15-8-9-15)21-12-16-6-3-4-7-17(16)13-21/h15-17H,2-14H2,1H3,(H,19,20).
What are the key properties of N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 307.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).