tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate

C13H25N3O2 — CID 134859643

IUPACtert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate
SMILESCCN1CCN(CC)C1=NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O2/c1-6-15-8-9-16(7-2)12(15)14-10-11(17)18-13(3,4)5/h6-10H2,1-5H3
InChIKeyRYJNXTTWOHYBDS-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.34
Rot. Bonds4

About tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate

tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate (PubChem CID 134859643) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate
PubChem CID134859643
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate
SMILESCCN1CCN(CC)C1=NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O2/c1-6-15-8-9-16(7-2)12(15)14-10-11(17)18-13(3,4)5/h6-10H2,1-5H3
InChIKeyRYJNXTTWOHYBDS-UHFFFAOYSA-N
XLogP1.34
TPSA45.14 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 ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate?
The IUPAC name of tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate (CID 134859643) is tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate?
The canonical SMILES for tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate is CCN1CCN(CC)C1=NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate?
The InChIKey is RYJNXTTWOHYBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-6-15-8-9-16(7-2)12(15)14-10-11(17)18-13(3,4)5/h6-10H2,1-5H3.
What are the key properties of tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate?
tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate has a molecular weight of 255.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,3-diethylimidazolidin-2-ylidene)amino]acetate is sourced from PubChem (CID 134859643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).