1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione

C22H28N4O2 — CID 3060271

IUPAC1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(Nc3ccncc3)cc2)C(=O)C1=O
InChIInChI=1S/C22H28N4O2/c1-2-3-4-5-14-25-15-16-26(22(28)21(25)27)17-18-6-8-19(9-7-18)24-20-10-12-23-13-11-20/h6-13H,2-5,14-17H2,1H3,(H,23,24)
InChIKeyJAKMSZLCTXLJKS-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.58
Rot. Bonds9

About 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione

1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione (PubChem CID 3060271) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione
PubChem CID3060271
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(Nc3ccncc3)cc2)C(=O)C1=O
InChIInChI=1S/C22H28N4O2/c1-2-3-4-5-14-25-15-16-26(22(28)21(25)27)17-18-6-8-19(9-7-18)24-20-10-12-23-13-11-20/h6-13H,2-5,14-17H2,1H3,(H,23,24)
InChIKeyJAKMSZLCTXLJKS-UHFFFAOYSA-N
XLogP3.58
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tagorizine
CID 6436051
UR-12460
CID 9889404
2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 447221
2-(4-Benzyl-1-piperazinyl)-N'-(1-(4-pyridinyl)ethylidene)acetohydrazide
CID 9617944
N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 653424
N-(3-methylphenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 10425450
N-(6-Oxo-1,6-Dihydro-3,4'-Bipyridin-5-Yl)-4-(Piperidin-1-Yl)benzamide
CID 52936434
N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
CID 118450420
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 11004075
(2S)-2-amino-1-piperidin-1-yl-4-(pyridin-4-ylmethylamino)butan-1-one
CID 11346439
Ethanediamide, N,N'-bis(4-pyridinylmethyl)-
CID 3121386
N'-(4-pyridinylmethylene)-2-(4-toluidino)acetohydrazide
CID 9593998

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione (CID 3060271) is 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione is CCCCCCN1CCN(Cc2ccc(Nc3ccncc3)cc2)C(=O)C1=O.
What is the InChIKey of 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione?
The InChIKey is JAKMSZLCTXLJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-3-4-5-14-25-15-16-26(22(28)21(25)27)17-18-6-8-19(9-7-18)24-20-10-12-23-13-11-20/h6-13H,2-5,14-17H2,1H3,(H,23,24).
What are the key properties of 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione?
1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione has a molecular weight of 380.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[[4-(pyridin-4-ylamino)phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 3060271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).