2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C25H40N4O3 — CID 78899363

IUPAC2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(CC(=O)N2CCCC2c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H40N4O3/c1-25(2,3)21-9-7-20(8-10-21)22-6-5-12-29(22)24(31)19-28-15-13-27(14-16-28)18-23(30)26-11-17-32-4/h7-10,22H,5-6,11-19H2,1-4H3,(H,26,30)
InChIKeyLNYWPSHQIZWPIP-UHFFFAOYSA-N
MW444.62 g/mol
LogP2.03
Rot. Bonds8

About 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 78899363) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID78899363
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(CC(=O)N2CCCC2c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H40N4O3/c1-25(2,3)21-9-7-20(8-10-21)22-6-5-12-29(22)24(31)19-28-15-13-27(14-16-28)18-23(30)26-11-17-32-4/h7-10,22H,5-6,11-19H2,1-4H3,(H,26,30)
InChIKeyLNYWPSHQIZWPIP-UHFFFAOYSA-N
XLogP2.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 78897668
1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 112841360
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
2-[4-[2-(4-bromophenyl)-2-methylpropanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78884059
2-(4-hydroxypiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 27070086
1-[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557450
(5R)-5-[(2S)-2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94838688
(5R)-5-[2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 75467126
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 75841412

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 78899363) is 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCN(CC(=O)N2CCCC2c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LNYWPSHQIZWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-25(2,3)21-9-7-20(8-10-21)22-6-5-12-29(22)24(31)19-28-15-13-27(14-16-28)18-23(30)26-11-17-32-4/h7-10,22H,5-6,11-19H2,1-4H3,(H,26,30).
What are the key properties of 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 444.62 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 78899363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).