3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

C25H34N4O2+2 — CID 8597782

IUPAC3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESCc1cccc(C[NH+]2CC[NH+](CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)c1
InChIInChI=1S/C25H32N4O2/c1-20-4-2-5-21(18-20)19-28-16-14-27(15-17-28)13-11-24(30)26-22-7-9-23(10-8-22)29-12-3-6-25(29)31/h2,4-5,7-10,18H,3,6,11-17,19H2,1H3,(H,26,30)/p+2
InChIKeyDRTSWJKFFZBRFJ-UHFFFAOYSA-P
MW422.57 g/mol
LogP0.43
Rot. Bonds7

About 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (PubChem CID 8597782) has the molecular formula C25H34N4O2+2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
PubChem CID8597782
Molecular FormulaC25H34N4O2+2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESCc1cccc(C[NH+]2CC[NH+](CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)c1
InChIInChI=1S/C25H32N4O2/c1-20-4-2-5-21(18-20)19-28-16-14-27(15-17-28)13-11-24(30)26-22-7-9-23(10-8-22)29-12-3-6-25(29)31/h2,4-5,7-10,18H,3,6,11-17,19H2,1H3,(H,26,30)/p+2
InChIKeyDRTSWJKFFZBRFJ-UHFFFAOYSA-P
XLogP0.43
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3-methylphenyl)methylamino]phenyl]pyrrolidin-2-one
CID 43232057
N-[3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]propyl]furan-2-carboxamide
CID 27838033
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
3-[benzyl(methyl)amino]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 17397146
N-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]-3-(3-methylphenyl)propanamide
CID 110666879
2-(3-methylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687320
2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9450250
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8716542
N-[2-(3-methylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24535918
3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 18072161
2-[methyl-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]-N-(4-methylphenyl)acetamide
CID 8786075
3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 4755836

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (CID 8597782) is 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide is Cc1cccc(C[NH+]2CC[NH+](CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)c1.
What is the InChIKey of 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The InChIKey is DRTSWJKFFZBRFJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H32N4O2/c1-20-4-2-5-21(18-20)19-28-16-14-27(15-17-28)13-11-24(30)26-22-7-9-23(10-8-22)29-12-3-6-25(29)31/h2,4-5,7-10,18H,3,6,11-17,19H2,1H3,(H,26,30)/p+2.
What are the key properties of 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide has a molecular weight of 422.57 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 8597782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).