2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile

C28H36N2O2 — CID 90051578

IUPAC2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile
SMILESC=C(O)C1CCN(C(C)c2ccc3ccc(OC4CCC(CC)CC4)c(C#N)c3c2)CC1
InChIInChI=1S/C28H36N2O2/c1-4-21-5-10-25(11-6-21)32-28-12-9-23-7-8-24(17-26(23)27(28)18-29)19(2)30-15-13-22(14-16-30)20(3)31/h7-9,12,17,19,21-22,25,31H,3-6,10-11,13-16H2,1-2H3
InChIKeyKJKMEBFYRDQHSN-UHFFFAOYSA-N
MW432.61 g/mol
LogP6.90
Rot. Bonds6

About 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile

2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile (PubChem CID 90051578) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile
PubChem CID90051578
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile
SMILESC=C(O)C1CCN(C(C)c2ccc3ccc(OC4CCC(CC)CC4)c(C#N)c3c2)CC1
InChIInChI=1S/C28H36N2O2/c1-4-21-5-10-25(11-6-21)32-28-12-9-23-7-8-24(17-26(23)27(28)18-29)19(2)30-15-13-22(14-16-30)20(3)31/h7-9,12,17,19,21-22,25,31H,3-6,10-11,13-16H2,1-2H3
InChIKeyKJKMEBFYRDQHSN-UHFFFAOYSA-N
XLogP6.90
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylic acid;ethyl 1-[1-[8-cyano-7-(4-ethylcyclohexyl)oxynaphthalen-2-yl]propyl]piperidine-4-carboxylate
CID 158757199
8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027491
1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine
CID 141401078
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
2-(4-methylcyclohexyl)oxynaphthalene-1-carbonitrile
CID 141397913
4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 162059372
7-(aminomethyl)-2-(4-methylcyclohexyl)oxynaphthalene-1-carbonitrile
CID 141401076
4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid
CID 73292734
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923
1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]piperidine-4-carboxylic acid;ethyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]piperidine-4-carboxylate;methane
CID 159452323
8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90025842
1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile?
The IUPAC name of 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile (CID 90051578) is 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile?
The canonical SMILES for 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile is C=C(O)C1CCN(C(C)c2ccc3ccc(OC4CCC(CC)CC4)c(C#N)c3c2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile?
The InChIKey is KJKMEBFYRDQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-4-21-5-10-25(11-6-21)32-28-12-9-23-7-8-24(17-26(23)27(28)18-29)19(2)30-15-13-22(14-16-30)20(3)31/h7-9,12,17,19,21-22,25,31H,3-6,10-11,13-16H2,1-2H3.
What are the key properties of 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile?
2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile has a molecular weight of 432.61 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexyl)oxy-7-[1-[4-(1-hydroxyethenyl)piperidin-1-yl]ethyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90051578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).