4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide

C26H30N6O2 — CID 134817504

IUPAC4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide
SMILESO=C(NCc1cccnc1)Nc1ccc(CNC(=O)c2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34)
InChIKeyUPQVXXVUUYBILK-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.74
Rot. Bonds8

About 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide

4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide (PubChem CID 134817504) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide
PubChem CID134817504
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide
SMILESO=C(NCc1cccnc1)Nc1ccc(CNC(=O)c2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34)
InChIKeyUPQVXXVUUYBILK-UHFFFAOYSA-N
XLogP2.74
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide?
The IUPAC name of 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide (CID 134817504) is 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide is O=C(NCc1cccnc1)Nc1ccc(CNC(=O)c2ccc(CN3CCNCC3)cc2)cc1.
What is the InChIKey of 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide?
The InChIKey is UPQVXXVUUYBILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34).
What are the key properties of 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide?
4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide has a molecular weight of 458.57 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperazin-1-ylmethyl)-N-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 134817504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).