1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione

C17H28N5O4+ — CID 7000999

IUPAC1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)C(=O)N1CC[NH+](CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C17H27N5O4/c1-12(2)14(23)22-9-7-21(8-10-22)6-5-18-11-13-15(24)19(3)17(26)20(4)16(13)25/h11-13H,5-10H2,1-4H3/p+1/b18-11+
InChIKeyREWVQWGNGGVTKE-WOJGMQOQSA-O
MW366.44 g/mol
LogP-1.89
Rot. Bonds5

About 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7000999) has the molecular formula C17H28N5O4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7000999
Molecular FormulaC17H28N5O4+
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Name1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)C(=O)N1CC[NH+](CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C17H27N5O4/c1-12(2)14(23)22-9-7-21(8-10-22)6-5-18-11-13-15(24)19(3)17(26)20(4)16(13)25/h11-13H,5-10H2,1-4H3/p+1/b18-11+
InChIKeyREWVQWGNGGVTKE-WOJGMQOQSA-O
XLogP-1.89
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-1.89
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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Related Compounds

1,3-Dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7001000
7,15-Dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone
CID 123309118
(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543
1,3-Dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997914
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 6998197
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 6998198
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
CID 7023460

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7000999) is 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione is CC(C)C(=O)N1CC[NH+](CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1.
What is the InChIKey of 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is REWVQWGNGGVTKE-WOJGMQOQSA-O. The full InChI is InChI=1S/C17H27N5O4/c1-12(2)14(23)22-9-7-21(8-10-22)6-5-18-11-13-15(24)19(3)17(26)20(4)16(13)25/h11-13H,5-10H2,1-4H3/p+1/b18-11+.
What are the key properties of 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 366.44 g/mol, XLogP of -1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7000999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).