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

C25H26ClN3O — CID 11330061

IUPAC3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClN3O/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,10-13,17-18H2,(H,28,30)
InChIKeyOQYCMIKSVDGGPQ-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.34
Rot. Bonds6

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

3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 11330061) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
PubChem CID11330061
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClN3O/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,10-13,17-18H2,(H,28,30)
InChIKeyOQYCMIKSVDGGPQ-UHFFFAOYSA-N
XLogP4.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (CID 11330061) is 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The InChIKey is OQYCMIKSVDGGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/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,10-13,17-18H2,(H,28,30).
What are the key properties of 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide has a molecular weight of 419.96 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11330061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).