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

C25H26ClN3O — CID 44573500

IUPAC2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccccc1Cl
InChIInChI=1S/C25H26ClN3O/c26-24-10-2-1-9-23(24)25(30)28-17-19-5-3-7-21(15-19)22-8-4-6-20(16-22)18-29-13-11-27-12-14-29/h1-10,15-16,27H,11-14,17-18H2,(H,28,30)
InChIKeyCIUIHVMKWIARKD-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.34
Rot. Bonds6

About 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 44573500) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
PubChem CID44573500
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccccc1Cl
InChIInChI=1S/C25H26ClN3O/c26-24-10-2-1-9-23(24)25(30)28-17-19-5-3-7-21(15-19)22-8-4-6-20(16-22)18-29-13-11-27-12-14-29/h1-10,15-16,27H,11-14,17-18H2,(H,28,30)
InChIKeyCIUIHVMKWIARKD-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 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (CID 44573500) is 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The InChIKey is CIUIHVMKWIARKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c26-24-10-2-1-9-23(24)25(30)28-17-19-5-3-7-21(15-19)22-8-4-6-20(16-22)18-29-13-11-27-12-14-29/h1-10,15-16,27H,11-14,17-18H2,(H,28,30).
What are the key properties of 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
2-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 2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 44573500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).