[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate

C26H35NO2S — CID 118668418

IUPAC[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate
SMILESCCCN(CCc1cccs1)C1CCc2c(cccc2OC(=O)C2CCCCC2)C1
InChIInChI=1S/C26H35NO2S/c1-2-16-27(17-15-23-11-7-18-30-23)22-13-14-24-21(19-22)10-6-12-25(24)29-26(28)20-8-4-3-5-9-20/h6-7,10-12,18,20,22H,2-5,8-9,13-17,19H2,1H3
InChIKeyJXIYBAWRWNWXMO-UHFFFAOYSA-N
MW425.64 g/mol
LogP6.05
Rot. Bonds8

About [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate (PubChem CID 118668418) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate
PubChem CID118668418
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC Name[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate
SMILESCCCN(CCc1cccs1)C1CCc2c(cccc2OC(=O)C2CCCCC2)C1
InChIInChI=1S/C26H35NO2S/c1-2-16-27(17-15-23-11-7-18-30-23)22-13-14-24-21(19-22)10-6-12-25(24)29-26(28)20-8-4-3-5-9-20/h6-7,10-12,18,20,22H,2-5,8-9,13-17,19H2,1H3
InChIKeyJXIYBAWRWNWXMO-UHFFFAOYSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate?
The IUPAC name of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate (CID 118668418) is [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate.
What is the SMILES notation for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate?
The canonical SMILES for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate is CCCN(CCc1cccs1)C1CCc2c(cccc2OC(=O)C2CCCCC2)C1.
What is the InChIKey of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate?
The InChIKey is JXIYBAWRWNWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-2-16-27(17-15-23-11-7-18-30-23)22-13-14-24-21(19-22)10-6-12-25(24)29-26(28)20-8-4-3-5-9-20/h6-7,10-12,18,20,22H,2-5,8-9,13-17,19H2,1H3.
What are the key properties of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate?
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate has a molecular weight of 425.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate is sourced from PubChem (CID 118668418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).