N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide

C28H31NO2 — CID 170243588

IUPACN-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide
SMILESCCN(C(=O)C1CCCC1)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(C)c1C
InChIInChI=1S/C28H31NO2/c1-4-29(28(30)23-10-8-9-11-23)27-19-24(18-20(2)21(27)3)22-14-16-26(17-15-22)31-25-12-6-5-7-13-25/h5-7,12-19,23H,4,8-11H2,1-3H3
InChIKeySWYHEEFFPMLBTI-UHFFFAOYSA-N
MW413.56 g/mol
LogP7.31
Rot. Bonds6

About N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide

N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide (PubChem CID 170243588) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide
PubChem CID170243588
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC NameN-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide
SMILESCCN(C(=O)C1CCCC1)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(C)c1C
InChIInChI=1S/C28H31NO2/c1-4-29(28(30)23-10-8-9-11-23)27-19-24(18-20(2)21(27)3)22-14-16-26(17-15-22)31-25-12-6-5-7-13-25/h5-7,12-19,23H,4,8-11H2,1-3H3
InChIKeySWYHEEFFPMLBTI-UHFFFAOYSA-N
XLogP7.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide?
The IUPAC name of N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide (CID 170243588) is N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide.
What is the SMILES notation for N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide?
The canonical SMILES for N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide is CCN(C(=O)C1CCCC1)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(C)c1C.
What is the InChIKey of N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide?
The InChIKey is SWYHEEFFPMLBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-4-29(28(30)23-10-8-9-11-23)27-19-24(18-20(2)21(27)3)22-14-16-26(17-15-22)31-25-12-6-5-7-13-25/h5-7,12-19,23H,4,8-11H2,1-3H3.
What are the key properties of N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide?
N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide has a molecular weight of 413.56 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethyl-5-(4-phenoxyphenyl)phenyl]-N-ethylcyclopentanecarboxamide is sourced from PubChem (CID 170243588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).