3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid

C27H39NO3 — CID 66926337

IUPAC3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
SMILESCCCC(CC(=O)O)NCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C27H39NO3/c1-5-6-23(17-26(29)30)28-18-19-7-8-21-16-25(12-9-20(21)15-19)31-24-13-10-22(11-14-24)27(2,3)4/h7-9,12,15-16,22-24,28H,5-6,10-11,13-14,17-18H2,1-4H3,(H,29,30)
InChIKeyGFKPMNRDZVDIFH-UHFFFAOYSA-N
MW425.61 g/mol
LogP6.56
Rot. Bonds9

About 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid

3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid (PubChem CID 66926337) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
PubChem CID66926337
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
SMILESCCCC(CC(=O)O)NCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C27H39NO3/c1-5-6-23(17-26(29)30)28-18-19-7-8-21-16-25(12-9-20(21)15-19)31-24-13-10-22(11-14-24)27(2,3)4/h7-9,12,15-16,22-24,28H,5-6,10-11,13-14,17-18H2,1-4H3,(H,29,30)
InChIKeyGFKPMNRDZVDIFH-UHFFFAOYSA-N
XLogP6.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid?
The IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid (CID 66926337) is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid.
What is the SMILES notation for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid?
The canonical SMILES for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid is CCCC(CC(=O)O)NCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid?
The InChIKey is GFKPMNRDZVDIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-5-6-23(17-26(29)30)28-18-19-7-8-21-16-25(12-9-20(21)15-19)31-24-13-10-22(11-14-24)27(2,3)4/h7-9,12,15-16,22-24,28H,5-6,10-11,13-14,17-18H2,1-4H3,(H,29,30).
What are the key properties of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid?
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid has a molecular weight of 425.61 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid is sourced from PubChem (CID 66926337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).