N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide

C29H30BrN3O3 — CID 72715430

IUPACN-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCNC(=O)c3cc4cc(Br)c5ccccc5c4o3)CC2)c1
InChIInChI=1S/C29H30BrN3O3/c1-19(34)32-23-7-4-6-21(16-23)20-10-14-33(15-11-20)13-5-12-31-29(35)27-18-22-17-26(30)24-8-2-3-9-25(24)28(22)36-27/h2-4,6-9,16-18,20H,5,10-15H2,1H3,(H,31,35)(H,32,34)
InChIKeyKCYCMNAXTBJNFZ-UHFFFAOYSA-N
MW548.48 g/mol
LogP6.31
Rot. Bonds7

About N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide

N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide (PubChem CID 72715430) has the molecular formula C29H30BrN3O3 and a molecular weight of 548.48 g/mol. Its IUPAC name is N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide
PubChem CID72715430
Molecular FormulaC29H30BrN3O3
Molecular Weight548.48 g/mol
Exact Mass547.15
IUPAC NameN-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCNC(=O)c3cc4cc(Br)c5ccccc5c4o3)CC2)c1
InChIInChI=1S/C29H30BrN3O3/c1-19(34)32-23-7-4-6-21(16-23)20-10-14-33(15-11-20)13-5-12-31-29(35)27-18-22-17-26(30)24-8-2-3-9-25(24)28(22)36-27/h2-4,6-9,16-18,20H,5,10-15H2,1H3,(H,31,35)(H,32,34)
InChIKeyKCYCMNAXTBJNFZ-UHFFFAOYSA-N
XLogP6.31
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide
CID 71679421
N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide
CID 71679743
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]ethyl]-5-(4-chlorophenyl)benzo[g][1]benzofuran-2-carboxamide
CID 71678923
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]benzo[g][1]benzofuran-2-carboxamide
CID 142713736
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide
CID 142713770
N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89383026
N-[3-[1-[3-(6-bromo-2,5-dimethylimidazo[4,5-b]pyridin-3-yl)propyl]piperidin-4-yl]phenyl]acetamide
CID 59365347
4-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]furo[3,2-c]quinoline-2-carboxamide
CID 5307409
N-[3-[1-[3-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 59365356
N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049496
N-[3-[1-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide
CID 11591644
N-[3-[1-[3-[4-(4-chloropiperidin-1-yl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 71727449

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide?
The IUPAC name of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide (CID 72715430) is N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide is CC(=O)Nc1cccc(C2CCN(CCCNC(=O)c3cc4cc(Br)c5ccccc5c4o3)CC2)c1.
What is the InChIKey of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide?
The InChIKey is KCYCMNAXTBJNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O3/c1-19(34)32-23-7-4-6-21(16-23)20-10-14-33(15-11-20)13-5-12-31-29(35)27-18-22-17-26(30)24-8-2-3-9-25(24)28(22)36-27/h2-4,6-9,16-18,20H,5,10-15H2,1H3,(H,31,35)(H,32,34).
What are the key properties of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide?
N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide has a molecular weight of 548.48 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide is sourced from PubChem (CID 72715430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).