ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate

C16H28N2O3 — CID 60611399

IUPACethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(C)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H28N2O3/c1-4-21-15(19)12-18(3)13(2)16(20)17-11-10-14-8-6-5-7-9-14/h8,13H,4-7,9-12H2,1-3H3,(H,17,20)
InChIKeyQDUAXGZPKVZZHJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.88
Rot. Bonds8

About ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate

ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate (PubChem CID 60611399) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate
PubChem CID60611399
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(C)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H28N2O3/c1-4-21-15(19)12-18(3)13(2)16(20)17-11-10-14-8-6-5-7-9-14/h8,13H,4-7,9-12H2,1-3H3,(H,17,20)
InChIKeyQDUAXGZPKVZZHJ-UHFFFAOYSA-N
XLogP1.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate (CID 60611399) is ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate is CCOC(=O)CN(C)C(C)C(=O)NCCC1=CCCCC1.
What is the InChIKey of ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate?
The InChIKey is QDUAXGZPKVZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-4-21-15(19)12-18(3)13(2)16(20)17-11-10-14-8-6-5-7-9-14/h8,13H,4-7,9-12H2,1-3H3,(H,17,20).
What are the key properties of ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate?
ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate has a molecular weight of 296.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]acetate is sourced from PubChem (CID 60611399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).