N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide

C28H31N3O3 — CID 3410085

IUPACN-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C28H31N3O3/c1-2-3-20-34-24-13-9-12-23(21-24)27(32)29-25-14-7-8-15-26(25)30-16-18-31(19-17-30)28(33)22-10-5-4-6-11-22/h4-15,21H,2-3,16-20H2,1H3,(H,29,32)
InChIKeyIQJIHNIPRNUHDT-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.08
Rot. Bonds8

About N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide

N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide (PubChem CID 3410085) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
PubChem CID3410085
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C28H31N3O3/c1-2-3-20-34-24-13-9-12-23(21-24)27(32)29-25-14-7-8-15-26(25)30-16-18-31(19-17-30)28(33)22-10-5-4-6-11-22/h4-15,21H,2-3,16-20H2,1H3,(H,29,32)
InChIKeyIQJIHNIPRNUHDT-UHFFFAOYSA-N
XLogP5.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.08
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

N-[2-(4-benzoylpiperazin-1-yl)phenyl]-4-butoxybenzamide
CID 17388059
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 2949164
4-butoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 22775492
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 91675878
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009
N-[2-(4-benzoylpiperazin-1-yl)phenyl]hexanamide
CID 2955977
3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 3557458
N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680
3-butoxy-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17179701
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
CID 3161440
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide
CID 91675876

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide?
The IUPAC name of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide (CID 3410085) is N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide.
What is the SMILES notation for N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide?
The canonical SMILES for N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide is CCCCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide?
The InChIKey is IQJIHNIPRNUHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-2-3-20-34-24-13-9-12-23(21-24)27(32)29-25-14-7-8-15-26(25)30-16-18-31(19-17-30)28(33)22-10-5-4-6-11-22/h4-15,21H,2-3,16-20H2,1H3,(H,29,32).
What are the key properties of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide?
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide has a molecular weight of 457.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide is sourced from PubChem (CID 3410085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).