1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone

C26H34N4O2 — CID 112841360

IUPAC1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C26H34N4O2/c1-26(2,3)21-11-9-20(10-12-21)23-8-6-14-30(23)24(31)19-28-15-17-29(18-16-28)25(32)22-7-4-5-13-27-22/h4-5,7,9-13,23H,6,8,14-19H2,1-3H3
InChIKeyPPCBAHFBWGNBCJ-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.50
Rot. Bonds4

About 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone

1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 112841360) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID112841360
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C26H34N4O2/c1-26(2,3)21-11-9-20(10-12-21)23-8-6-14-30(23)24(31)19-28-15-17-29(18-16-28)25(32)22-7-4-5-13-27-22/h4-5,7,9-13,23H,6,8,14-19H2,1-3H3
InChIKeyPPCBAHFBWGNBCJ-UHFFFAOYSA-N
XLogP3.50
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 78897668
2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78899363
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 72908264
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 120771691
1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908908
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
N-methyl-N-phenyl-2-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 47809870
N'-hydroxy-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanimidamide
CID 77011807
1-[2-oxo-2-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethyl]piperidine-4-carboxamide
CID 97120709
N-butan-2-yl-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 134049016
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone (CID 112841360) is 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone is CC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCN(C(=O)c3ccccn3)CC2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is PPCBAHFBWGNBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-26(2,3)21-11-9-20(10-12-21)23-8-6-14-30(23)24(31)19-28-15-17-29(18-16-28)25(32)22-7-4-5-13-27-22/h4-5,7,9-13,23H,6,8,14-19H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone?
1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 434.58 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 112841360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).