methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate

C18H33N3O2 — CID 109442313

IUPACmethyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
SMILESCCN/C(=N\CCCCCC(=O)OC)N1CC2CCCCC2C1
InChIInChI=1S/C18H33N3O2/c1-3-19-18(20-12-8-4-5-11-17(22)23-2)21-13-15-9-6-7-10-16(15)14-21/h15-16H,3-14H2,1-2H3,(H,19,20)
InChIKeyVSXUGTZXHKJYHS-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.81
Rot. Bonds7

About methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate

methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate (PubChem CID 109442313) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
PubChem CID109442313
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Namemethyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
SMILESCCN/C(=N\CCCCCC(=O)OC)N1CC2CCCCC2C1
InChIInChI=1S/C18H33N3O2/c1-3-19-18(20-12-8-4-5-11-17(22)23-2)21-13-15-9-6-7-10-16(15)14-21/h15-16H,3-14H2,1-2H3,(H,19,20)
InChIKeyVSXUGTZXHKJYHS-UHFFFAOYSA-N
XLogP2.81
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate with MolForge

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Related Compounds

methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate
CID 111959263
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111959262
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443075
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
methyl 5-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111746692
methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide
CID 111740737
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate?
The IUPAC name of methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate (CID 109442313) is methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate.
What is the SMILES notation for methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate?
The canonical SMILES for methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate is CCN/C(=N\CCCCCC(=O)OC)N1CC2CCCCC2C1.
What is the InChIKey of methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate?
The InChIKey is VSXUGTZXHKJYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-19-18(20-12-8-4-5-11-17(22)23-2)21-13-15-9-6-7-10-16(15)14-21/h15-16H,3-14H2,1-2H3,(H,19,20).
What are the key properties of methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate?
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate has a molecular weight of 323.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate is sourced from PubChem (CID 109442313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).