5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C23H31N4O3+ — CID 7301613

IUPAC5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)C1/C=N/C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H30N4O3/c28-21-20(22(29)27(23(30)25-21)19-9-5-2-6-10-19)15-24-18-11-13-26(14-12-18)16-17-7-3-1-4-8-17/h1,3-4,7-8,15,18-20H,2,5-6,9-14,16H2,(H,25,28,30)/p+1/b24-15+
InChIKeyCOJRBRJRTWMGAZ-BUVRLJJBSA-O
MW411.53 g/mol
LogP1.33
Rot. Bonds5

About 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 7301613) has the molecular formula C23H31N4O3+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
PubChem CID7301613
Molecular FormulaC23H31N4O3+
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)C1/C=N/C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H30N4O3/c28-21-20(22(29)27(23(30)25-21)19-9-5-2-6-10-19)15-24-18-11-13-26(14-12-18)16-17-7-3-1-4-8-17/h1,3-4,7-8,15,18-20H,2,5-6,9-14,16H2,(H,25,28,30)/p+1/b24-15+
InChIKeyCOJRBRJRTWMGAZ-BUVRLJJBSA-O
XLogP1.33
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.33
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 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 7301613) is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)C1/C=N/C1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is COJRBRJRTWMGAZ-BUVRLJJBSA-O. The full InChI is InChI=1S/C23H30N4O3/c28-21-20(22(29)27(23(30)25-21)19-9-5-2-6-10-19)15-24-18-11-13-26(14-12-18)16-17-7-3-1-4-8-17/h1,3-4,7-8,15,18-20H,2,5-6,9-14,16H2,(H,25,28,30)/p+1/b24-15+.
What are the key properties of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 411.53 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7301613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).