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

C33H38N2O — CID 10205965

IUPACN,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H38N2O/c1-3-34(4-2)33(36)28-17-15-27(16-18-28)32(26-13-9-6-10-14-26)29-23-30-19-20-31(24-29)35(30)22-21-25-11-7-5-8-12-25/h5-18,30-31H,3-4,19-24H2,1-2H3
InChIKeyZJOPBPNTQRUJNM-UHFFFAOYSA-N
MW478.68 g/mol
LogP6.84
Rot. Bonds8

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

N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (PubChem CID 10205965) has the molecular formula C33H38N2O and a molecular weight of 478.68 g/mol. Its IUPAC name is N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
PubChem CID10205965
Molecular FormulaC33H38N2O
Molecular Weight478.68 g/mol
Exact Mass478.30
IUPAC NameN,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H38N2O/c1-3-34(4-2)33(36)28-17-15-27(16-18-28)32(26-13-9-6-10-14-26)29-23-30-19-20-31(24-29)35(30)22-21-25-11-7-5-8-12-25/h5-18,30-31H,3-4,19-24H2,1-2H3
InChIKeyZJOPBPNTQRUJNM-UHFFFAOYSA-N
XLogP6.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (CID 10205965) is N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The InChIKey is ZJOPBPNTQRUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O/c1-3-34(4-2)33(36)28-17-15-27(16-18-28)32(26-13-9-6-10-14-26)29-23-30-19-20-31(24-29)35(30)22-21-25-11-7-5-8-12-25/h5-18,30-31H,3-4,19-24H2,1-2H3.
What are the key properties of N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide has a molecular weight of 478.68 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[phenyl-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is sourced from PubChem (CID 10205965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).