methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate

C15H29N3O3 — CID 109386347

IUPACmethyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N(C)CC1CCOC1
InChIInChI=1S/C15H29N3O3/c1-4-16-15(17-9-6-5-7-14(19)20-3)18(2)11-13-8-10-21-12-13/h13H,4-12H2,1-3H3,(H,16,17)
InChIKeySEPNXKCEIGSUHV-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.26
Rot. Bonds8

About methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate

methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate (PubChem CID 109386347) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
PubChem CID109386347
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Namemethyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N(C)CC1CCOC1
InChIInChI=1S/C15H29N3O3/c1-4-16-15(17-9-6-5-7-14(19)20-3)18(2)11-13-8-10-21-12-13/h13H,4-12H2,1-3H3,(H,16,17)
InChIKeySEPNXKCEIGSUHV-UHFFFAOYSA-N
XLogP1.26
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate with MolForge

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Related Compounds

3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877
3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382726
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386932
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384867

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate (CID 109386347) is methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)N(C)CC1CCOC1.
What is the InChIKey of methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate?
The InChIKey is SEPNXKCEIGSUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-4-16-15(17-9-6-5-7-14(19)20-3)18(2)11-13-8-10-21-12-13/h13H,4-12H2,1-3H3,(H,16,17).
What are the key properties of methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate?
methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate has a molecular weight of 299.41 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate is sourced from PubChem (CID 109386347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).