4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline

C28H40N2O — CID 23197578

IUPAC4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline
SMILESCCCCN1CCC(c2ccc(N(C)C)cc2)C(COc2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C28H40N2O/c1-4-5-17-30-18-16-28(23-10-13-26(14-11-23)29(2)3)25(20-30)21-31-27-15-12-22-8-6-7-9-24(22)19-27/h10-15,19,25,28H,4-9,16-18,20-21H2,1-3H3
InChIKeySWOKKXTYJPFBKW-UHFFFAOYSA-N
MW420.64 g/mol
LogP5.92
Rot. Bonds8

About 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline

4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline (PubChem CID 23197578) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline
PubChem CID23197578
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC Name4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline
SMILESCCCCN1CCC(c2ccc(N(C)C)cc2)C(COc2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C28H40N2O/c1-4-5-17-30-18-16-28(23-10-13-26(14-11-23)29(2)3)25(20-30)21-31-27-15-12-22-8-6-7-9-24(22)19-27/h10-15,19,25,28H,4-9,16-18,20-21H2,1-3H3
InChIKeySWOKKXTYJPFBKW-UHFFFAOYSA-N
XLogP5.92
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline (CID 23197578) is 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline is CCCCN1CCC(c2ccc(N(C)C)cc2)C(COc2ccc3c(c2)CCCC3)C1.
What is the InChIKey of 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline?
The InChIKey is SWOKKXTYJPFBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O/c1-4-5-17-30-18-16-28(23-10-13-26(14-11-23)29(2)3)25(20-30)21-31-27-15-12-22-8-6-7-9-24(22)19-27/h10-15,19,25,28H,4-9,16-18,20-21H2,1-3H3.
What are the key properties of 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline?
4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline has a molecular weight of 420.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 23197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).