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

C18H20ClN5O4 — CID 7025998

IUPAC5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)C(=O)N1
InChIInChI=1S/C18H20ClN5O4/c19-13-3-1-12(2-4-13)17(27)24-9-7-23(8-10-24)6-5-20-11-14-15(25)21-18(28)22-16(14)26/h1-4,11,14H,5-10H2,(H2,21,22,25,26,28)/b20-11+
InChIKeySUMUCJHBXXQIAZ-RGVLZGJSSA-N
MW405.84 g/mol
LogP0.15
Rot. Bonds5

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

5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7025998) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7025998
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)C(=O)N1
InChIInChI=1S/C18H20ClN5O4/c19-13-3-1-12(2-4-13)17(27)24-9-7-23(8-10-24)6-5-20-11-14-15(25)21-18(28)22-16(14)26/h1-4,11,14H,5-10H2,(H2,21,22,25,26,28)/b20-11+
InChIKeySUMUCJHBXXQIAZ-RGVLZGJSSA-N
XLogP0.15
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[2-(benzylideneamino)ethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 2822210
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357
(4-chlorophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053623
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709754
2-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2930106
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
(4-chlorophenyl)-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110802854
2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
CID 7000657
5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
CID 7071490
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7025998) is 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/CCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)C(=O)N1.
What is the InChIKey of 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is SUMUCJHBXXQIAZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H20ClN5O4/c19-13-3-1-12(2-4-13)17(27)24-9-7-23(8-10-24)6-5-20-11-14-15(25)21-18(28)22-16(14)26/h1-4,11,14H,5-10H2,(H2,21,22,25,26,28)/b20-11+.
What are the key properties of 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 405.84 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7025998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).