ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate

C14H25NO3 — CID 167496174

IUPACethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate
SMILESCCOC(=O)N=C(CC1CCCCCC1)OCC
InChIInChI=1S/C14H25NO3/c1-3-17-13(15-14(16)18-4-2)11-12-9-7-5-6-8-10-12/h12H,3-11H2,1-2H3
InChIKeyXAVOIHMJUASDOO-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.94
Rot. Bonds4

About ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate

ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate (PubChem CID 167496174) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate.

Molecular Properties

Compound Nameethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate
PubChem CID167496174
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate
SMILESCCOC(=O)N=C(CC1CCCCCC1)OCC
InChIInChI=1S/C14H25NO3/c1-3-17-13(15-14(16)18-4-2)11-12-9-7-5-6-8-10-12/h12H,3-11H2,1-2H3
InChIKeyXAVOIHMJUASDOO-UHFFFAOYSA-N
XLogP3.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate?
The IUPAC name of ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate (CID 167496174) is ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate.
What is the SMILES notation for ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate?
The canonical SMILES for ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate is CCOC(=O)N=C(CC1CCCCCC1)OCC.
What is the InChIKey of ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate?
The InChIKey is XAVOIHMJUASDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-3-17-13(15-14(16)18-4-2)11-12-9-7-5-6-8-10-12/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate?
ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate has a molecular weight of 255.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate is sourced from PubChem (CID 167496174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).