3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

C31H39N5O — CID 11557048

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)NCc3cccc(-c4cccc(CN5CCNCC5)c4)c3)c2)CC1
InChIInChI=1S/C31H39N5O/c1-34-15-17-36(18-16-34)24-27-7-4-10-30(21-27)31(37)33-22-25-5-2-8-28(19-25)29-9-3-6-26(20-29)23-35-13-11-32-12-14-35/h2-10,19-21,32H,11-18,22-24H2,1H3,(H,33,37)
InChIKeyAAADPBLPXCELKR-UHFFFAOYSA-N
MW497.69 g/mol
LogP3.44
Rot. Bonds8

About 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 11557048) has the molecular formula C31H39N5O and a molecular weight of 497.69 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
PubChem CID11557048
Molecular FormulaC31H39N5O
Molecular Weight497.69 g/mol
Exact Mass497.32
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)NCc3cccc(-c4cccc(CN5CCNCC5)c4)c3)c2)CC1
InChIInChI=1S/C31H39N5O/c1-34-15-17-36(18-16-34)24-27-7-4-10-30(21-27)31(37)33-22-25-5-2-8-28(19-25)29-9-3-6-26(20-29)23-35-13-11-32-12-14-35/h2-10,19-21,32H,11-18,22-24H2,1H3,(H,33,37)
InChIKeyAAADPBLPXCELKR-UHFFFAOYSA-N
XLogP3.44
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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BNIPSpd
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (CID 11557048) is 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is CN1CCN(Cc2cccc(C(=O)NCc3cccc(-c4cccc(CN5CCNCC5)c4)c3)c2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The InChIKey is AAADPBLPXCELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O/c1-34-15-17-36(18-16-34)24-27-7-4-10-30(21-27)31(37)33-22-25-5-2-8-28(19-25)29-9-3-6-26(20-29)23-35-13-11-32-12-14-35/h2-10,19-21,32H,11-18,22-24H2,1H3,(H,33,37).
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide has a molecular weight of 497.69 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11557048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).