N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide

C33H38N2O3 — CID 11168164

About N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide

N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (PubChem CID 11168164) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
• PubChem CID: 11168164
• Molecular Formula: C33H38N2O3
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.29
• IUPAC Name: N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
• SMILES: CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccc(OC)cc2)c2cccc(O)c2)cc1
• InChI: InChI=1S/C33H38N2O3/c1-4-34(5-2)33(37)25-13-11-24(12-14-25)32(26-7-6-8-30(36)21-26)27-19-28-15-16-29(20-27)35(28)22-23-9-17-31(38-3)18-10-23/h6-14,17-18,21,28-29,36H,4-5,15-16,19-20,22H2,1-3H3
• InChIKey: LISKGOCDJFUUMD-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?

The IUPAC name of N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (CID 11168164) is N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.

What is the SMILES notation for N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?

The canonical SMILES for N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccc(OC)cc2)c2cccc(O)c2)cc1.

What is the InChIKey of N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?

The InChIKey is LISKGOCDJFUUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-4-34(5-2)33(37)25-13-11-24(12-14-25)32(26-7-6-8-30(36)21-26)27-19-28-15-16-29(20-27)35(28)22-23-9-17-31(38-3)18-10-23/h6-14,17-18,21,28-29,36H,4-5,15-16,19-20,22H2,1-3H3.

What are the key properties of N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?

N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide has a molecular weight of 510.68 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[(3-hydroxyphenyl)-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is sourced from PubChem (CID 11168164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).