ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate

C14H25NO2 — CID 103253797

IUPACethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate
SMILESC=C(CNC1CCCC(CC)C1)C(=O)OCC
InChIInChI=1S/C14H25NO2/c1-4-12-7-6-8-13(9-12)15-10-11(3)14(16)17-5-2/h12-13,15H,3-10H2,1-2H3
InChIKeyDWQSKSRGSGBXFJ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate

ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate (PubChem CID 103253797) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate
PubChem CID103253797
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate
SMILESC=C(CNC1CCCC(CC)C1)C(=O)OCC
InChIInChI=1S/C14H25NO2/c1-4-12-7-6-8-13(9-12)15-10-11(3)14(16)17-5-2/h12-13,15H,3-10H2,1-2H3
InChIKeyDWQSKSRGSGBXFJ-UHFFFAOYSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate (CID 103253797) is ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate is C=C(CNC1CCCC(CC)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate?
The InChIKey is DWQSKSRGSGBXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-12-7-6-8-13(9-12)15-10-11(3)14(16)17-5-2/h12-13,15H,3-10H2,1-2H3.
What are the key properties of ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate?
ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 103253797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).