(5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione

C18H27ClN4O2+2 — CID 9171196

IUPAC(5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@H]1NC(=O)N(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)C1=O
InChIInChI=1S/C18H25ClN4O2/c1-2-4-16-17(24)23(18(25)20-16)13-22-9-7-21(8-10-22)12-14-5-3-6-15(19)11-14/h3,5-6,11,16H,2,4,7-10,12-13H2,1H3,(H,20,25)/p+2/t16-/m0/s1
InChIKeyNLVUBOIBRGGAHZ-INIZCTEOSA-P
MW366.89 g/mol
LogP-0.70
Rot. Bonds6

About (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione

(5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione (PubChem CID 9171196) has the molecular formula C18H27ClN4O2+2 and a molecular weight of 366.89 g/mol. Its IUPAC name is (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione
PubChem CID9171196
Molecular FormulaC18H27ClN4O2+2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name(5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@H]1NC(=O)N(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)C1=O
InChIInChI=1S/C18H25ClN4O2/c1-2-4-16-17(24)23(18(25)20-16)13-22-9-7-21(8-10-22)12-14-5-3-6-15(19)11-14/h3,5-6,11,16H,2,4,7-10,12-13H2,1H3,(H,20,25)/p+2/t16-/m0/s1
InChIKeyNLVUBOIBRGGAHZ-INIZCTEOSA-P
XLogP-0.70
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione (CID 9171196) is (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione is CCC[C@@H]1NC(=O)N(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)C1=O.
What is the InChIKey of (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione?
The InChIKey is NLVUBOIBRGGAHZ-INIZCTEOSA-P. The full InChI is InChI=1S/C18H25ClN4O2/c1-2-4-16-17(24)23(18(25)20-16)13-22-9-7-21(8-10-22)12-14-5-3-6-15(19)11-14/h3,5-6,11,16H,2,4,7-10,12-13H2,1H3,(H,20,25)/p+2/t16-/m0/s1.
What are the key properties of (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione?
(5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione has a molecular weight of 366.89 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 9171196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).