2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone

C25H30N4O2 — CID 86906124

IUPAC2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone
SMILESCc1ccc(N(CC(=O)N2CCCCC2)CC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C25H30N4O2/c1-20-10-12-22(13-11-20)28(18-24(30)27-15-6-3-7-16-27)19-25(31)29-17-14-23(26-29)21-8-4-2-5-9-21/h2,4-5,8-13H,3,6-7,14-19H2,1H3
InChIKeyVFBSJJFMFOTMPD-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.45
Rot. Bonds6

About 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone

2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone (PubChem CID 86906124) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone
PubChem CID86906124
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone
SMILESCc1ccc(N(CC(=O)N2CCCCC2)CC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C25H30N4O2/c1-20-10-12-22(13-11-20)28(18-24(30)27-15-6-3-7-16-27)19-25(31)29-17-14-23(26-29)21-8-4-2-5-9-21/h2,4-5,8-13H,3,6-7,14-19H2,1H3
InChIKeyVFBSJJFMFOTMPD-UHFFFAOYSA-N
XLogP3.45
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024
1-(azepan-1-yl)-2-(N-ethylanilino)ethanone
CID 54808944
2-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 37301071
2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 86906158
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 128950944
2-[4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]anilino]-1-piperidin-1-ylethanone
CID 75433703
N-(2-ethoxyphenyl)-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide
CID 86906090
2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 31313586
2-(2,4-dimethylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134036179
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate
CID 9139605
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55717934

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone (CID 86906124) is 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone is Cc1ccc(N(CC(=O)N2CCCCC2)CC(=O)N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone?
The InChIKey is VFBSJJFMFOTMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-20-10-12-22(13-11-20)28(18-24(30)27-15-6-3-7-16-27)19-25(31)29-17-14-23(26-29)21-8-4-2-5-9-21/h2,4-5,8-13H,3,6-7,14-19H2,1H3.
What are the key properties of 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone?
2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone has a molecular weight of 418.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]anilino)-1-piperidin-1-ylethanone is sourced from PubChem (CID 86906124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).