(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C18H21ClN4O3 — CID 7367616

IUPAC(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2)C(=O)[C@H]1/C=N/CCN1CCCCC1
InChIInChI=1S/C18H21ClN4O3/c19-13-5-4-6-14(11-13)23-17(25)15(16(24)21-18(23)26)12-20-7-10-22-8-2-1-3-9-22/h4-6,11-12,15H,1-3,7-10H2,(H,21,24,26)/b20-12+/t15-/m0/s1
InChIKeyWGDOVISBMYGQJN-SLDJAQPHSA-N
MW376.84 g/mol
LogP2.10
Rot. Bonds5

About (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367616) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367616
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2)C(=O)[C@H]1/C=N/CCN1CCCCC1
InChIInChI=1S/C18H21ClN4O3/c19-13-5-4-6-14(11-13)23-17(25)15(16(24)21-18(23)26)12-20-7-10-22-8-2-1-3-9-22/h4-6,11-12,15H,1-3,7-10H2,(H,21,24,26)/b20-12+/t15-/m0/s1
InChIKeyWGDOVISBMYGQJN-SLDJAQPHSA-N
XLogP2.10
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367616) is (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)[C@H]1/C=N/CCN1CCCCC1.
What is the InChIKey of (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is WGDOVISBMYGQJN-SLDJAQPHSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c19-13-5-4-6-14(11-13)23-17(25)15(16(24)21-18(23)26)12-20-7-10-22-8-2-1-3-9-22/h4-6,11-12,15H,1-3,7-10H2,(H,21,24,26)/b20-12+/t15-/m0/s1.
What are the key properties of (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 376.84 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).