(5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C20H27N4O3+ — CID 7506316

IUPAC(5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CC[NH+]1CCCCC1)[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C20H26N4O3/c1-14-8-4-5-9-16(14)24-19(26)17(18(25)22-20(24)27)15(2)21-10-13-23-11-6-3-7-12-23/h4-5,8-9,17H,3,6-7,10-13H2,1-2H3,(H,22,25,27)/p+1/b21-15+/t17-/m0/s1
InChIKeyOXVOYFNLHQAAJV-LBSLPOPVSA-O
MW371.46 g/mol
LogP0.72
Rot. Bonds5

About (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

(5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7506316) has the molecular formula C20H27N4O3+ and a molecular weight of 371.46 g/mol. Its IUPAC name is (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7506316
Molecular FormulaC20H27N4O3+
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CC[NH+]1CCCCC1)[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C20H26N4O3/c1-14-8-4-5-9-16(14)24-19(26)17(18(25)22-20(24)27)15(2)21-10-13-23-11-6-3-7-12-23/h4-5,8-9,17H,3,6-7,10-13H2,1-2H3,(H,22,25,27)/p+1/b21-15+/t17-/m0/s1
InChIKeyOXVOYFNLHQAAJV-LBSLPOPVSA-O
XLogP0.72
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.72
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 (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7506316) is (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\CC[NH+]1CCCCC1)[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O.
What is the InChIKey of (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OXVOYFNLHQAAJV-LBSLPOPVSA-O. The full InChI is InChI=1S/C20H26N4O3/c1-14-8-4-5-9-16(14)24-19(26)17(18(25)22-20(24)27)15(2)21-10-13-23-11-6-3-7-12-23/h4-5,8-9,17H,3,6-7,10-13H2,1-2H3,(H,22,25,27)/p+1/b21-15+/t17-/m0/s1.
What are the key properties of (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 371.46 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7506316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).