4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

C26H35N3O3 — CID 50779594

IUPAC4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H35N3O3/c1-3-4-18-32-24-10-8-23(9-11-24)26(31)29(20-22-7-5-6-21(2)19-22)15-12-25(30)28-16-13-27-14-17-28/h5-11,19,27H,3-4,12-18,20H2,1-2H3
InChIKeyKOKOWYYLOFXAHV-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.64
Rot. Bonds10

About 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 50779594) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID50779594
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H35N3O3/c1-3-4-18-32-24-10-8-23(9-11-24)26(31)29(20-22-7-5-6-21(2)19-22)15-12-25(30)28-16-13-27-14-17-28/h5-11,19,27H,3-4,12-18,20H2,1-2H3
InChIKeyKOKOWYYLOFXAHV-UHFFFAOYSA-N
XLogP3.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057598
4-butoxy-N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779310
3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057618
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779414
4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319337
3,4,5-trimethoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779334
3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333110
4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779475
N-[(3-chlorophenyl)methyl]-3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779674
4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779515
N-(2-methoxyethyl)-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779269

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 50779594) is 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is CCCCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1.
What is the InChIKey of 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is KOKOWYYLOFXAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-3-4-18-32-24-10-8-23(9-11-24)26(31)29(20-22-7-5-6-21(2)19-22)15-12-25(30)28-16-13-27-14-17-28/h5-11,19,27H,3-4,12-18,20H2,1-2H3.
What are the key properties of 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 437.58 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 50779594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).