(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione

C18H27N3O2+2 — CID 7379093

IUPAC(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)C[C@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C18H25N3O2/c1-2-8-21-17(22)13-16(18(21)23)20-11-9-19(10-12-20)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3/p+2/t16-/m0/s1
InChIKeySRBUXDPQRHNFCA-INIZCTEOSA-P
MW317.43 g/mol
LogP-1.49
Rot. Bonds5

About (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione

(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione (PubChem CID 7379093) has the molecular formula C18H27N3O2+2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
PubChem CID7379093
Molecular FormulaC18H27N3O2+2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)C[C@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C18H25N3O2/c1-2-8-21-17(22)13-16(18(21)23)20-11-9-19(10-12-20)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3/p+2/t16-/m0/s1
InChIKeySRBUXDPQRHNFCA-INIZCTEOSA-P
XLogP-1.49
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 5-1.49
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

(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7392954
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
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
(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 6925133
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2237072
(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
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6981907
(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7241534
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 6965557

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione (CID 7379093) is (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)C[C@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1=O.
What is the InChIKey of (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione?
The InChIKey is SRBUXDPQRHNFCA-INIZCTEOSA-P. The full InChI is InChI=1S/C18H25N3O2/c1-2-8-21-17(22)13-16(18(21)23)20-11-9-19(10-12-20)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3/p+2/t16-/m0/s1.
What are the key properties of (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione?
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione has a molecular weight of 317.43 g/mol, XLogP of -1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 7379093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).