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

C27H29N3O2 — CID 11364721

IUPAC3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESCC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C27H29N3O2/c1-20(31)23-7-4-10-26(17-23)27(32)29-18-21-5-2-8-24(15-21)25-9-3-6-22(16-25)19-30-13-11-28-12-14-30/h2-10,15-17,28H,11-14,18-19H2,1H3,(H,29,32)
InChIKeyPQNPJCMCZTZRMH-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.89
Rot. Bonds7

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

3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 11364721) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
PubChem CID11364721
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESCC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C27H29N3O2/c1-20(31)23-7-4-10-26(17-23)27(32)29-18-21-5-2-8-24(15-21)25-9-3-6-22(16-25)19-30-13-11-28-12-14-30/h2-10,15-17,28H,11-14,18-19H2,1H3,(H,29,32)
InChIKeyPQNPJCMCZTZRMH-UHFFFAOYSA-N
XLogP3.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (CID 11364721) is 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is CC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.
What is the InChIKey of 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The InChIKey is PQNPJCMCZTZRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20(31)23-7-4-10-26(17-23)27(32)29-18-21-5-2-8-24(15-21)25-9-3-6-22(16-25)19-30-13-11-28-12-14-30/h2-10,15-17,28H,11-14,18-19H2,1H3,(H,29,32).
What are the key properties of 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide has a molecular weight of 427.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11364721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).