methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate

C18H33N3O2 — CID 111744736

IUPACmethyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCC2(CCCCC2)C1
InChIInChI=1S/C18H33N3O2/c1-3-19-17(20-13-8-5-9-16(22)23-2)21-14-12-18(15-21)10-6-4-7-11-18/h3-15H2,1-2H3,(H,19,20)
InChIKeyFPFPYYXKPULCCW-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.95
Rot. Bonds6

About methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate

methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate (PubChem CID 111744736) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
PubChem CID111744736
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Namemethyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCC2(CCCCC2)C1
InChIInChI=1S/C18H33N3O2/c1-3-19-17(20-13-8-5-9-16(22)23-2)21-14-12-18(15-21)10-6-4-7-11-18/h3-15H2,1-2H3,(H,19,20)
InChIKeyFPFPYYXKPULCCW-UHFFFAOYSA-N
XLogP2.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.95
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 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate with MolForge

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Related Compounds

methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111733546
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732442
N-ethyl-N'-(2-methoxyethyl)-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745160
N'-(4-ethoxybutyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733162
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733557
1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111744335
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745286
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744491
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733871

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate (CID 111744736) is methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)N1CCC2(CCCCC2)C1.
What is the InChIKey of methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate?
The InChIKey is FPFPYYXKPULCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-19-17(20-13-8-5-9-16(22)23-2)21-14-12-18(15-21)10-6-4-7-11-18/h3-15H2,1-2H3,(H,19,20).
What are the key properties of methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate?
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate has a molecular weight of 323.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 111744736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).