3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

C25H28N4O — CID 11578568

IUPAC3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESNc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C25H28N4O/c26-24-9-3-8-23(16-24)25(30)28-17-19-4-1-6-21(14-19)22-7-2-5-20(15-22)18-29-12-10-27-11-13-29/h1-9,14-16,27H,10-13,17-18,26H2,(H,28,30)
InChIKeyGLGLZWBBACKFGR-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.27
Rot. Bonds6

About 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 11578568) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
PubChem CID11578568
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESNc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C25H28N4O/c26-24-9-3-8-23(16-24)25(30)28-17-19-4-1-6-21(14-19)22-7-2-5-20(15-22)18-29-12-10-27-11-13-29/h1-9,14-16,27H,10-13,17-18,26H2,(H,28,30)
InChIKeyGLGLZWBBACKFGR-UHFFFAOYSA-N
XLogP3.27
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (CID 11578568) is 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is Nc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.
What is the InChIKey of 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The InChIKey is GLGLZWBBACKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c26-24-9-3-8-23(16-24)25(30)28-17-19-4-1-6-21(14-19)22-7-2-5-20(15-22)18-29-12-10-27-11-13-29/h1-9,14-16,27H,10-13,17-18,26H2,(H,28,30).
What are the key properties of 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide has a molecular weight of 400.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11578568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).