ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate

C12H22N2O3 — CID 146400485

IUPACethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate
SMILES[H]/N=C(\C1CCOCC1)C(CNC)C(=O)OCC
InChIInChI=1S/C12H22N2O3/c1-3-17-12(15)10(8-14-2)11(13)9-4-6-16-7-5-9/h9-10,13-14H,3-8H2,1-2H3/b13-11+
InChIKeyDXWWDQKBIAVFLR-ACCUITESSA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds6

About ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate

ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate (PubChem CID 146400485) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate
PubChem CID146400485
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate
SMILES[H]/N=C(\C1CCOCC1)C(CNC)C(=O)OCC
InChIInChI=1S/C12H22N2O3/c1-3-17-12(15)10(8-14-2)11(13)9-4-6-16-7-5-9/h9-10,13-14H,3-8H2,1-2H3/b13-11+
InChIKeyDXWWDQKBIAVFLR-ACCUITESSA-N
XLogP0.83
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate?
The IUPAC name of ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate (CID 146400485) is ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate.
What is the SMILES notation for ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate?
The canonical SMILES for ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate is [H]/N=C(\C1CCOCC1)C(CNC)C(=O)OCC.
What is the InChIKey of ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate?
The InChIKey is DXWWDQKBIAVFLR-ACCUITESSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-17-12(15)10(8-14-2)11(13)9-4-6-16-7-5-9/h9-10,13-14H,3-8H2,1-2H3/b13-11+.
What are the key properties of ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate?
ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate has a molecular weight of 242.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 146400485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).