ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate

C14H22N4O2 — CID 170756372

IUPACethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESC=N/C(=N\C=C/C)N1CC2(CNCC2C(=O)OCC)C1
InChIInChI=1S/C14H22N4O2/c1-4-6-17-13(15-3)18-9-14(10-18)8-16-7-11(14)12(19)20-5-2/h4,6,11,16H,3,5,7-10H2,1-2H3/b6-4-,17-13+
InChIKeyCGSRRLWQMHTVFA-IRJNSPEISA-N
MW278.36 g/mol
LogP0.66
Rot. Bonds3

About ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate

ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 170756372) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
PubChem CID170756372
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nameethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESC=N/C(=N\C=C/C)N1CC2(CNCC2C(=O)OCC)C1
InChIInChI=1S/C14H22N4O2/c1-4-6-17-13(15-3)18-9-14(10-18)8-16-7-11(14)12(19)20-5-2/h4,6,11,16H,3,5,7-10H2,1-2H3/b6-4-,17-13+
InChIKeyCGSRRLWQMHTVFA-IRJNSPEISA-N
XLogP0.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (CID 170756372) is ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is C=N/C(=N\C=C/C)N1CC2(CNCC2C(=O)OCC)C1.
What is the InChIKey of ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is CGSRRLWQMHTVFA-IRJNSPEISA-N. The full InChI is InChI=1S/C14H22N4O2/c1-4-6-17-13(15-3)18-9-14(10-18)8-16-7-11(14)12(19)20-5-2/h4,6,11,16H,3,5,7-10H2,1-2H3/b6-4-,17-13+.
What are the key properties of ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 170756372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).