N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide

C29H35N3O — CID 25107518

IUPACN-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
SMILESO=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C29H35N3O/c33-29(30-24-25-12-4-1-5-13-25)18-8-3-11-19-31-20-22-32(23-21-31)28-17-10-9-16-27(28)26-14-6-2-7-15-26/h1-2,4-7,9-10,12-17H,3,8,11,18-24H2,(H,30,33)
InChIKeyLQFAQQWXFSOOQJ-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.35
Rot. Bonds10

About N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide

N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide (PubChem CID 25107518) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide.

Molecular Properties

Compound NameN-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
PubChem CID25107518
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC NameN-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
SMILESO=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C29H35N3O/c33-29(30-24-25-12-4-1-5-13-25)18-8-3-11-19-31-20-22-32(23-21-31)28-17-10-9-16-27(28)26-14-6-2-7-15-26/h1-2,4-7,9-10,12-17H,3,8,11,18-24H2,(H,30,33)
InChIKeyLQFAQQWXFSOOQJ-UHFFFAOYSA-N
XLogP5.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide?
The IUPAC name of N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide (CID 25107518) is N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide.
What is the SMILES notation for N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide?
The canonical SMILES for N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide is O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide?
The InChIKey is LQFAQQWXFSOOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c33-29(30-24-25-12-4-1-5-13-25)18-8-3-11-19-31-20-22-32(23-21-31)28-17-10-9-16-27(28)26-14-6-2-7-15-26/h1-2,4-7,9-10,12-17H,3,8,11,18-24H2,(H,30,33).
What are the key properties of N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide?
N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide has a molecular weight of 441.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide is sourced from PubChem (CID 25107518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).