N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide

C35H39BrN4O3 — CID 44528618

About N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide

N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (PubChem CID 44528618) has the molecular formula C35H39BrN4O3 and a molecular weight of 643.63 g/mol. Its IUPAC name is N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
• PubChem CID: 44528618
• Molecular Formula: C35H39BrN4O3
• Molecular Weight: 643.63 g/mol
• Exact Mass: 642.22
• IUPAC Name: N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
• SMILES: N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4cc(Br)c5c(c4OCC(N)=O)CCCC5)CC3)cc2)cc1
• InChI: InChI=1S/C35H39BrN4O3/c36-32-21-31(34(43-23-33(38)41)30-6-2-1-5-29(30)32)27-15-19-40(20-16-27)18-4-3-17-39-35(42)28-13-11-26(12-14-28)25-9-7-24(22-37)8-10-25/h7-14,21,27H,1-6,15-20,23H2,(H2,38,41)(H,39,42)
• InChIKey: BALFSSHWEZALJU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 108.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?

The IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (CID 44528618) is N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

What is the SMILES notation for N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?

The canonical SMILES for N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4cc(Br)c5c(c4OCC(N)=O)CCCC5)CC3)cc2)cc1.

What is the InChIKey of N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?

The InChIKey is BALFSSHWEZALJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39BrN4O3/c36-32-21-31(34(43-23-33(38)41)30-6-2-1-5-29(30)32)27-15-19-40(20-16-27)18-4-3-17-39-35(42)28-13-11-26(12-14-28)25-9-7-24(22-37)8-10-25/h7-14,21,27H,1-6,15-20,23H2,(H2,38,41)(H,39,42).

What are the key properties of N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?

N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide has a molecular weight of 643.63 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is sourced from PubChem (CID 44528618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).