methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate

C14H25NO2 — CID 103244853

IUPACmethyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate
SMILESCCC(=CCNC1(C)CCCCC1)C(=O)OC
InChIInChI=1S/C14H25NO2/c1-4-12(13(16)17-3)8-11-15-14(2)9-6-5-7-10-14/h8,15H,4-7,9-11H2,1-3H3
InChIKeyNRTWXPZOHOANHW-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate

methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate (PubChem CID 103244853) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate
PubChem CID103244853
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate
SMILESCCC(=CCNC1(C)CCCCC1)C(=O)OC
InChIInChI=1S/C14H25NO2/c1-4-12(13(16)17-3)8-11-15-14(2)9-6-5-7-10-14/h8,15H,4-7,9-11H2,1-3H3
InChIKeyNRTWXPZOHOANHW-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.81
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 methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate (CID 103244853) is methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate is CCC(=CCNC1(C)CCCCC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate?
The InChIKey is NRTWXPZOHOANHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-12(13(16)17-3)8-11-15-14(2)9-6-5-7-10-14/h8,15H,4-7,9-11H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate?
methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(1-methylcyclohexyl)amino]but-2-enoate is sourced from PubChem (CID 103244853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).