1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone

C27H30N4O2 — CID 135172726

IUPAC1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
SMILESCCN(CC(=O)N1CCC(C(=O)CC2c3ccccc3-c3cncn32)CC1)c1ccccc1
InChIInChI=1S/C27H30N4O2/c1-2-29(21-8-4-3-5-9-21)18-27(33)30-14-12-20(13-15-30)26(32)16-24-22-10-6-7-11-23(22)25-17-28-19-31(24)25/h3-11,17,19-20,24H,2,12-16,18H2,1H3
InChIKeyBERYOFRBXNPLMN-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.18
Rot. Bonds7

About 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone

1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone (PubChem CID 135172726) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone.

Molecular Properties

Compound Name1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
PubChem CID135172726
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
SMILESCCN(CC(=O)N1CCC(C(=O)CC2c3ccccc3-c3cncn32)CC1)c1ccccc1
InChIInChI=1S/C27H30N4O2/c1-2-29(21-8-4-3-5-9-21)18-27(33)30-14-12-20(13-15-30)26(32)16-24-22-10-6-7-11-23(22)25-17-28-19-31(24)25/h3-11,17,19-20,24H,2,12-16,18H2,1H3
InChIKeyBERYOFRBXNPLMN-UHFFFAOYSA-N
XLogP4.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 142381557
2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone
CID 124647339
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone
CID 122628175
tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 135172761
1-(azepan-1-yl)-2-(N-ethylanilino)ethanone
CID 54808944
4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylic acid
CID 118690862
3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one
CID 66557939
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone
CID 169436950
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-phenylpiperidine-1-carboxamide
CID 66558639
4-[2-(7-methyl-6-phenyl-5H-pyrrolo[1,2-c]imidazol-5-yl)acetyl]-N-phenylpiperidine-1-carboxamide
CID 130300585
2-methyl-1-[4-[2-(7-methyl-6-phenyl-5H-pyrrolo[1,2-c]imidazol-5-yl)acetyl]piperidin-1-yl]propan-1-one
CID 130330817
2-(7-methyl-6-phenyl-5H-pyrrolo[1,2-c]imidazol-5-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]ethanone
CID 130330818

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The IUPAC name of 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone (CID 135172726) is 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone.
What is the SMILES notation for 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The canonical SMILES for 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone is CCN(CC(=O)N1CCC(C(=O)CC2c3ccccc3-c3cncn32)CC1)c1ccccc1.
What is the InChIKey of 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The InChIKey is BERYOFRBXNPLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-29(21-8-4-3-5-9-21)18-27(33)30-14-12-20(13-15-30)26(32)16-24-22-10-6-7-11-23(22)25-17-28-19-31(24)25/h3-11,17,19-20,24H,2,12-16,18H2,1H3.
What are the key properties of 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone has a molecular weight of 442.56 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone is sourced from PubChem (CID 135172726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).