methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate

C18H35N3O2 — CID 109452409

IUPACmethyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OC)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H35N3O2/c1-7-19-16(21-14-17(2,3)18(21,4)5)20-13-11-9-8-10-12-15(22)23-6/h7-14H2,1-6H3,(H,19,20)
InChIKeyBQUZVFHWPZQOLS-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.20
Rot. Bonds8

About methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate

methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate (PubChem CID 109452409) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate
PubChem CID109452409
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Namemethyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OC)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H35N3O2/c1-7-19-16(21-14-17(2,3)18(21,4)5)20-13-11-9-8-10-12-15(22)23-6/h7-14H2,1-6H3,(H,19,20)
InChIKeyBQUZVFHWPZQOLS-UHFFFAOYSA-N
XLogP3.20
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.20
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 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate 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

N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109453162
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N,N-diethyl-3-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109453823
N-ethyl-2,2,3,3-tetramethyl-N'-(5,5,5-trifluoropentyl)azetidine-1-carboximidamide
CID 109452355
N'-[3-(dimethylamino)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454083
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452094
N'-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452772
methyl 3-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-2-methylpropanoate
CID 109452059
N'-[2-(diethylamino)ethyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454088
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfanylethyl)azetidine-1-carboximidamide
CID 109453196
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313
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 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate?
The IUPAC name of methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate (CID 109452409) is methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate.
What is the SMILES notation for methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate?
The canonical SMILES for methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate is CCN/C(=N\CCCCCCC(=O)OC)N1CC(C)(C)C1(C)C.
What is the InChIKey of methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate?
The InChIKey is BQUZVFHWPZQOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-7-19-16(21-14-17(2,3)18(21,4)5)20-13-11-9-8-10-12-15(22)23-6/h7-14H2,1-6H3,(H,19,20).
What are the key properties of methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate?
methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate has a molecular weight of 325.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate is sourced from PubChem (CID 109452409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).