2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide

C24H32N4O2+2 — CID 8597268

IUPAC2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccccc2)CC1)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C24H30N4O2/c29-23(25-22-11-12-27(18-22)17-20-7-3-1-4-8-20)19-26-13-15-28(16-14-26)24(30)21-9-5-2-6-10-21/h1-10,22H,11-19H2,(H,25,29)/p+2/t22-/m0/s1
InChIKeyATIXWMIISZYQPU-QFIPXVFZSA-P
MW408.55 g/mol
LogP-1.00
Rot. Bonds6

About 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide (PubChem CID 8597268) has the molecular formula C24H32N4O2+2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide
PubChem CID8597268
Molecular FormulaC24H32N4O2+2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccccc2)CC1)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C24H30N4O2/c29-23(25-22-11-12-27(18-22)17-20-7-3-1-4-8-20)19-26-13-15-28(16-14-26)24(30)21-9-5-2-6-10-21/h1-10,22H,11-19H2,(H,25,29)/p+2/t22-/m0/s1
InChIKeyATIXWMIISZYQPU-QFIPXVFZSA-P
XLogP-1.00
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754252
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 8771167
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9451484
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide
CID 11934736
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide (CID 8597268) is 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide is O=C(C[NH+]1CCN(C(=O)c2ccccc2)CC1)N[C@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide?
The InChIKey is ATIXWMIISZYQPU-QFIPXVFZSA-P. The full InChI is InChI=1S/C24H30N4O2/c29-23(25-22-11-12-27(18-22)17-20-7-3-1-4-8-20)19-26-13-15-28(16-14-26)24(30)21-9-5-2-6-10-21/h1-10,22H,11-19H2,(H,25,29)/p+2/t22-/m0/s1.
What are the key properties of 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide?
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide has a molecular weight of 408.55 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide is sourced from PubChem (CID 8597268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).