N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide

C31H36N4O3 — CID 166635072

IUPACN-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)C4CCC4)CC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C31H36N4O3/c36-30(33-22-24-5-2-1-3-6-24)21-28-12-9-27(23-32-28)25-10-13-29(14-11-25)38-20-19-34-15-17-35(18-16-34)31(37)26-7-4-8-26/h1-3,5-6,9-14,23,26H,4,7-8,15-22H2,(H,33,36)
InChIKeyDAGUIKJYWWCCRV-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.93
Rot. Bonds10

About N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide

N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide (PubChem CID 166635072) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
PubChem CID166635072
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC NameN-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)C4CCC4)CC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C31H36N4O3/c36-30(33-22-24-5-2-1-3-6-24)21-28-12-9-27(23-32-28)25-10-13-29(14-11-25)38-20-19-34-15-17-35(18-16-34)31(37)26-7-4-8-26/h1-3,5-6,9-14,23,26H,4,7-8,15-22H2,(H,33,36)
InChIKeyDAGUIKJYWWCCRV-UHFFFAOYSA-N
XLogP3.93
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide (CID 166635072) is N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide is O=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)C4CCC4)CC3)cc2)cn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The InChIKey is DAGUIKJYWWCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c36-30(33-22-24-5-2-1-3-6-24)21-28-12-9-27(23-32-28)25-10-13-29(14-11-25)38-20-19-34-15-17-35(18-16-34)31(37)26-7-4-8-26/h1-3,5-6,9-14,23,26H,4,7-8,15-22H2,(H,33,36).
What are the key properties of N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide has a molecular weight of 512.65 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 166635072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).