2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione

C18H25N5O3 — CID 139780418

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCOc1ccccc1N1CCN(CCCCn2ncc(=O)[nH]c2=O)CC1
InChIInChI=1S/C18H25N5O3/c1-26-16-7-3-2-6-15(16)22-12-10-21(11-13-22)8-4-5-9-23-18(25)20-17(24)14-19-23/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,20,24,25)
InChIKeyQRMQPOPUMSLTFJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.54
Rot. Bonds7

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 139780418) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
PubChem CID139780418
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCOc1ccccc1N1CCN(CCCCn2ncc(=O)[nH]c2=O)CC1
InChIInChI=1S/C18H25N5O3/c1-26-16-7-3-2-6-15(16)22-12-10-21(11-13-22)8-4-5-9-23-18(25)20-17(24)14-19-23/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,20,24,25)
InChIKeyQRMQPOPUMSLTFJ-UHFFFAOYSA-N
XLogP0.54
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
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CID 15549348
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
1-(2-methoxyphenyl)-4-[2-(triazol-2-yl)ethyl]piperazine
CID 155941923
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
CID 44582187
6-imidazol-1-yl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]pyridazin-3-one
CID 11825714
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
1-[3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]propyl]-4-(2-methoxyphenyl)piperazine
CID 71294087

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (CID 139780418) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is COc1ccccc1N1CCN(CCCCn2ncc(=O)[nH]c2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is QRMQPOPUMSLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-26-16-7-3-2-6-15(16)22-12-10-21(11-13-22)8-4-5-9-23-18(25)20-17(24)14-19-23/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,20,24,25).
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 359.43 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 139780418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).