5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione

C27H34N4O3 — CID 600468

IUPAC5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione
SMILESCCC1(c2ccccc2)C(=O)N(C)C(=O)N(CCCCN2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C27H34N4O3/c1-3-27(22-12-6-4-7-13-22)24(32)28(2)26(34)31(25(27)33)17-11-10-16-29-18-20-30(21-19-29)23-14-8-5-9-15-23/h4-9,12-15H,3,10-11,16-21H2,1-2H3
InChIKeyXFAQGAONVWVARH-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.36
Rot. Bonds8

About 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione

5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione (PubChem CID 600468) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione
PubChem CID600468
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione
SMILESCCC1(c2ccccc2)C(=O)N(C)C(=O)N(CCCCN2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C27H34N4O3/c1-3-27(22-12-6-4-7-13-22)24(32)28(2)26(34)31(25(27)33)17-11-10-16-29-18-20-30(21-19-29)23-14-8-5-9-15-23/h4-9,12-15H,3,10-11,16-21H2,1-2H3
InChIKeyXFAQGAONVWVARH-UHFFFAOYSA-N
XLogP3.36
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dimethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-oxazolidine-2,4-dione
CID 86293406
(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25266539
3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
CID 162368702
1-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-3-methyl-5,5-diphenylimidazolidine-2,4-dione
CID 57401516
6,6-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-diazinane-2,4-dione;hydrochloride
CID 3053458
1-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]imidazolidin-2-one;hydrochloride
CID 19102619
5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
CID 19975168
2-[3-(4-phenylpiperazin-1-yl)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807257
4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile
CID 57040062
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959
6-methyl-4-(4-phenylpiperazin-1-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10098747
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione (CID 600468) is 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione is CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CCCCN2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XFAQGAONVWVARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-3-27(22-12-6-4-7-13-22)24(32)28(2)26(34)31(25(27)33)17-11-10-16-29-18-20-30(21-19-29)23-14-8-5-9-15-23/h4-9,12-15H,3,10-11,16-21H2,1-2H3.
What are the key properties of 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione?
5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 462.59 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 600468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).