N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide

C32H39N5O2 — CID 10119047

IUPACN-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide
SMILESO=C(NCCc1ccccc1)c1cccc(CN2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1
InChIInChI=1S/C32H39N5O2/c38-31(34-16-11-26-5-2-1-3-6-26)30-8-4-7-28(23-30)25-36-19-21-37(22-20-36)32(39)29-12-17-35(18-13-29)24-27-9-14-33-15-10-27/h1-10,14-15,23,29H,11-13,16-22,24-25H2,(H,34,38)
InChIKeyOCGRKXTZCDIWNE-UHFFFAOYSA-N
MW525.70 g/mol
LogP3.61
Rot. Bonds9

About N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide

N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide (PubChem CID 10119047) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide
PubChem CID10119047
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC NameN-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide
SMILESO=C(NCCc1ccccc1)c1cccc(CN2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1
InChIInChI=1S/C32H39N5O2/c38-31(34-16-11-26-5-2-1-3-6-26)30-8-4-7-28(23-30)25-36-19-21-37(22-20-36)32(39)29-12-17-35(18-13-29)24-27-9-14-33-15-10-27/h1-10,14-15,23,29H,11-13,16-22,24-25H2,(H,34,38)
InChIKeyOCGRKXTZCDIWNE-UHFFFAOYSA-N
XLogP3.61
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide (CID 10119047) is N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide is O=C(NCCc1ccccc1)c1cccc(CN2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1.
What is the InChIKey of N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is OCGRKXTZCDIWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2/c38-31(34-16-11-26-5-2-1-3-6-26)30-8-4-7-28(23-30)25-36-19-21-37(22-20-36)32(39)29-12-17-35(18-13-29)24-27-9-14-33-15-10-27/h1-10,14-15,23,29H,11-13,16-22,24-25H2,(H,34,38).
What are the key properties of N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide?
N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 525.70 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3-[[4-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 10119047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).