2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide

C25H25N3O2 — CID 55664223

IUPAC2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
SMILESO=C1CN(c2ccc(CNC(=O)c3ccccc3Cc3ccccc3)cc2)CCN1
InChIInChI=1S/C25H25N3O2/c29-24-18-28(15-14-26-24)22-12-10-20(11-13-22)17-27-25(30)23-9-5-4-8-21(23)16-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,26,29)(H,27,30)
InChIKeyOBGZXCWSRSCFTE-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.14
Rot. Bonds6

About 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide

2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide (PubChem CID 55664223) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
PubChem CID55664223
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
SMILESO=C1CN(c2ccc(CNC(=O)c3ccccc3Cc3ccccc3)cc2)CCN1
InChIInChI=1S/C25H25N3O2/c29-24-18-28(15-14-26-24)22-12-10-20(11-13-22)17-27-25(30)23-9-5-4-8-21(23)16-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,26,29)(H,27,30)
InChIKeyOBGZXCWSRSCFTE-UHFFFAOYSA-N
XLogP3.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449
2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide
CID 46443064
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 39474252
2-benzyl-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 56552174
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
1-ethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]indole-2-carboxamide
CID 55959478
2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide
CID 55681255
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide (CID 55664223) is 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide is O=C1CN(c2ccc(CNC(=O)c3ccccc3Cc3ccccc3)cc2)CCN1.
What is the InChIKey of 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide?
The InChIKey is OBGZXCWSRSCFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c29-24-18-28(15-14-26-24)22-12-10-20(11-13-22)17-27-25(30)23-9-5-4-8-21(23)16-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,26,29)(H,27,30).
What are the key properties of 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide?
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide has a molecular weight of 399.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 55664223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).