(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C20H27N4O3+ — CID 7368142

IUPAC(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CC[NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H26N4O3/c1-2-15-6-8-16(9-7-15)24-19(26)17(18(25)22-20(24)27)14-21-10-13-23-11-4-3-5-12-23/h6-9,14,17H,2-5,10-13H2,1H3,(H,22,25,27)/p+1/b21-14+/t17-/m1/s1
InChIKeyNMTZCGIEUKMAQY-AQRZYSDFSA-O
MW371.46 g/mol
LogP0.59
Rot. Bonds6

About (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7368142) has the molecular formula C20H27N4O3+ and a molecular weight of 371.46 g/mol. Its IUPAC name is (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7368142
Molecular FormulaC20H27N4O3+
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CC[NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H26N4O3/c1-2-15-6-8-16(9-7-15)24-19(26)17(18(25)22-20(24)27)14-21-10-13-23-11-4-3-5-12-23/h6-9,14,17H,2-5,10-13H2,1H3,(H,22,25,27)/p+1/b21-14+/t17-/m1/s1
InChIKeyNMTZCGIEUKMAQY-AQRZYSDFSA-O
XLogP0.59
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7368142) is (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CC[NH+]3CCCCC3)C2=O)cc1.
What is the InChIKey of (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NMTZCGIEUKMAQY-AQRZYSDFSA-O. The full InChI is InChI=1S/C20H26N4O3/c1-2-15-6-8-16(9-7-15)24-19(26)17(18(25)22-20(24)27)14-21-10-13-23-11-4-3-5-12-23/h6-9,14,17H,2-5,10-13H2,1H3,(H,22,25,27)/p+1/b21-14+/t17-/m1/s1.
What are the key properties of (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 371.46 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7368142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).