4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

C25H39N3O3 — CID 50779475

IUPAC4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)C2CCCCCC2)cc1
InChIInChI=1S/C25H39N3O3/c1-2-3-20-31-23-12-10-21(11-13-23)25(30)28(22-8-6-4-5-7-9-22)17-14-24(29)27-18-15-26-16-19-27/h10-13,22,26H,2-9,14-20H2,1H3
InChIKeyCONMVCZDBSGHNH-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.85
Rot. Bonds9

About 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 50779475) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID50779475
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)C2CCCCCC2)cc1
InChIInChI=1S/C25H39N3O3/c1-2-3-20-31-23-12-10-21(11-13-23)25(30)28(22-8-6-4-5-7-9-22)17-14-24(29)27-18-15-26-16-19-27/h10-13,22,26H,2-9,14-20H2,1H3
InChIKeyCONMVCZDBSGHNH-UHFFFAOYSA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.85
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-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779310
N-cyclohexyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779791
4-cyano-N-cyclopentyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779382
4-bromo-N-cyclopentyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779320
N-cyclopentyl-3,4-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779422
4-pentoxy-N-piperidin-4-yl-N-propylbenzamide
CID 119825577
N-cycloheptyl-3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779474
4-acetamido-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779539
4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779594
N-cyclopentyl-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779421
N-cyclohexyl-N-methyl-4-pentoxybenzamide
CID 112760417
1-piperazin-1-yl-3-(4-propanoylphenoxy)propan-1-one
CID 82147379

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 50779475) is 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is CCCCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)C2CCCCCC2)cc1.
What is the InChIKey of 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is CONMVCZDBSGHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-2-3-20-31-23-12-10-21(11-13-23)25(30)28(22-8-6-4-5-7-9-22)17-14-24(29)27-18-15-26-16-19-27/h10-13,22,26H,2-9,14-20H2,1H3.
What are the key properties of 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 429.61 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-cycloheptyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 50779475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).