methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate

C17H27NO3 — CID 79084990

IUPACmethyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate
SMILESCCC1CCC(N(C)C(C)c2ccc(C(=O)OC)o2)CC1
InChIInChI=1S/C17H27NO3/c1-5-13-6-8-14(9-7-13)18(3)12(2)15-10-11-16(21-15)17(19)20-4/h10-14H,5-9H2,1-4H3
InChIKeyDRXMMMRYLZFNOF-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.03
Rot. Bonds5

About methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate

methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate (PubChem CID 79084990) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate
PubChem CID79084990
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate
SMILESCCC1CCC(N(C)C(C)c2ccc(C(=O)OC)o2)CC1
InChIInChI=1S/C17H27NO3/c1-5-13-6-8-14(9-7-13)18(3)12(2)15-10-11-16(21-15)17(19)20-4/h10-14H,5-9H2,1-4H3
InChIKeyDRXMMMRYLZFNOF-UHFFFAOYSA-N
XLogP4.03
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate (CID 79084990) is methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate is CCC1CCC(N(C)C(C)c2ccc(C(=O)OC)o2)CC1.
What is the InChIKey of methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate?
The InChIKey is DRXMMMRYLZFNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-13-6-8-14(9-7-13)18(3)12(2)15-10-11-16(21-15)17(19)20-4/h10-14H,5-9H2,1-4H3.
What are the key properties of methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate?
methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 79084990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).