2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate

C28H31NO2 — CID 70890140

IUPAC2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate
SMILESCC(=O)OCCC1(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)CCC1
InChIInChI=1S/C28H31NO2/c1-23(30)31-20-19-28(17-8-18-28)26-13-15-27(16-14-26)29(21-24-9-4-2-5-10-24)22-25-11-6-3-7-12-25/h2-7,9-16H,8,17-22H2,1H3
InChIKeyJDHFVWLAOQYCJS-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.27
Rot. Bonds9

About 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate

2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate (PubChem CID 70890140) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate.

Molecular Properties

Compound Name2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate
PubChem CID70890140
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate
SMILESCC(=O)OCCC1(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)CCC1
InChIInChI=1S/C28H31NO2/c1-23(30)31-20-19-28(17-8-18-28)26-13-15-27(16-14-26)29(21-24-9-4-2-5-10-24)22-25-11-6-3-7-12-25/h2-7,9-16H,8,17-22H2,1H3
InChIKeyJDHFVWLAOQYCJS-UHFFFAOYSA-N
XLogP6.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate?
The IUPAC name of 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate (CID 70890140) is 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate.
What is the SMILES notation for 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate?
The canonical SMILES for 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate is CC(=O)OCCC1(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)CCC1.
What is the InChIKey of 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate?
The InChIKey is JDHFVWLAOQYCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-23(30)31-20-19-28(17-8-18-28)26-13-15-27(16-14-26)29(21-24-9-4-2-5-10-24)22-25-11-6-3-7-12-25/h2-7,9-16H,8,17-22H2,1H3.
What are the key properties of 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate?
2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate has a molecular weight of 413.56 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate is sourced from PubChem (CID 70890140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).