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

C33H36BrN3O2 — CID 44528588

IUPACN-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4cc(Br)c5c(c4O)CCCC5)CC3)cc2)cc1
InChIInChI=1S/C33H36BrN3O2/c34-31-21-30(32(38)29-6-2-1-5-28(29)31)26-15-19-37(20-16-26)18-4-3-17-36-33(39)27-13-11-25(12-14-27)24-9-7-23(22-35)8-10-24/h7-14,21,26,38H,1-6,15-20H2,(H,36,39)
InChIKeyWBKLREMGMLJEND-UHFFFAOYSA-N
MW586.57 g/mol
LogP6.96
Rot. Bonds8

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

N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (PubChem CID 44528588) has the molecular formula C33H36BrN3O2 and a molecular weight of 586.57 g/mol. Its IUPAC name is N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
PubChem CID44528588
Molecular FormulaC33H36BrN3O2
Molecular Weight586.57 g/mol
Exact Mass585.20
IUPAC NameN-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4cc(Br)c5c(c4O)CCCC5)CC3)cc2)cc1
InChIInChI=1S/C33H36BrN3O2/c34-31-21-30(32(38)29-6-2-1-5-28(29)31)26-15-19-37(20-16-26)18-4-3-17-36-33(39)27-13-11-25(12-14-27)24-9-7-23(22-35)8-10-24/h7-14,21,26,38H,1-6,15-20H2,(H,36,39)
InChIKeyWBKLREMGMLJEND-UHFFFAOYSA-N
XLogP6.96
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The IUPAC name of N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (CID 44528588) is N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.
What is the SMILES notation for N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The canonical SMILES for N-[4-[4-(4-bromo-1-hydroxy-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(c4O)CCCC5)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The InChIKey is WBKLREMGMLJEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN3O2/c34-31-21-30(32(38)29-6-2-1-5-28(29)31)26-15-19-37(20-16-26)18-4-3-17-36-33(39)27-13-11-25(12-14-27)24-9-7-23(22-35)8-10-24/h7-14,21,26,38H,1-6,15-20H2,(H,36,39).
What are the key properties of N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide has a molecular weight of 586.57 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromo-1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is sourced from PubChem (CID 44528588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).