(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione

C19H29N3O2+2 — CID 7392954

IUPAC(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
SMILESCC(C)CN1C(=O)C[C@@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C19H27N3O2/c1-15(2)13-22-18(23)12-17(19(22)24)21-10-8-20(9-11-21)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/p+2/t17-/m1/s1
InChIKeyCMEHVYXSQKLRCN-QGZVFWFLSA-P
MW331.46 g/mol
LogP-1.25
Rot. Bonds5

About (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione

(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione (PubChem CID 7392954) has the molecular formula C19H29N3O2+2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
PubChem CID7392954
Molecular FormulaC19H29N3O2+2
Molecular Weight331.46 g/mol
Exact Mass331.22
IUPAC Name(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
SMILESCC(C)CN1C(=O)C[C@@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C19H27N3O2/c1-15(2)13-22-18(23)12-17(19(22)24)21-10-8-20(9-11-21)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/p+2/t17-/m1/s1
InChIKeyCMEHVYXSQKLRCN-QGZVFWFLSA-P
XLogP-1.25
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 4753159
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 7404684
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7456407
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2237072
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 6925133
(3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione
CID 9279605
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-1-ethyl-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358163
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione (CID 7392954) is (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione is CC(C)CN1C(=O)C[C@@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O.
What is the InChIKey of (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione?
The InChIKey is CMEHVYXSQKLRCN-QGZVFWFLSA-P. The full InChI is InChI=1S/C19H27N3O2/c1-15(2)13-22-18(23)12-17(19(22)24)21-10-8-20(9-11-21)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/p+2/t17-/m1/s1.
What are the key properties of (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione?
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione has a molecular weight of 331.46 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7392954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).