N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide

C31H34N2O — CID 10225885

IUPACN-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
SMILESCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O/c1-2-32-31(34)26-15-13-25(14-16-26)30(24-11-7-4-8-12-24)27-21-28-17-18-29(22-27)33(28)20-19-23-9-5-3-6-10-23/h3-16,28-29H,2,17-22H2,1H3,(H,32,34)
InChIKeySMEALXDSTRDBRR-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.11
Rot. Bonds7

About N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide

N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (PubChem CID 10225885) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
PubChem CID10225885
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC NameN-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
SMILESCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O/c1-2-32-31(34)26-15-13-25(14-16-26)30(24-11-7-4-8-12-24)27-21-28-17-18-29(22-27)33(28)20-19-23-9-5-3-6-10-23/h3-16,28-29H,2,17-22H2,1H3,(H,32,34)
InChIKeySMEALXDSTRDBRR-UHFFFAOYSA-N
XLogP6.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The IUPAC name of N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (CID 10225885) is N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The InChIKey is SMEALXDSTRDBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O/c1-2-32-31(34)26-15-13-25(14-16-26)30(24-11-7-4-8-12-24)27-21-28-17-18-29(22-27)33(28)20-19-23-9-5-3-6-10-23/h3-16,28-29H,2,17-22H2,1H3,(H,32,34).
What are the key properties of N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide has a molecular weight of 450.63 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is sourced from PubChem (CID 10225885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).