1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione

C21H27N3O3 — CID 11582211

IUPAC1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione
SMILESCCOc1ccccc1N1CCN(CC#CCN2C(=O)CCCC2=O)CC1
InChIInChI=1S/C21H27N3O3/c1-2-27-19-9-4-3-8-18(19)23-16-14-22(15-17-23)12-5-6-13-24-20(25)10-7-11-21(24)26/h3-4,8-9H,2,7,10-17H2,1H3
InChIKeyNBLQYIZHJQNIEM-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.75
Rot. Bonds5

About 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione

1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione (PubChem CID 11582211) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione
PubChem CID11582211
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione
SMILESCCOc1ccccc1N1CCN(CC#CCN2C(=O)CCCC2=O)CC1
InChIInChI=1S/C21H27N3O3/c1-2-27-19-9-4-3-8-18(19)23-16-14-22(15-17-23)12-5-6-13-24-20(25)10-7-11-21(24)26/h3-4,8-9H,2,7,10-17H2,1H3
InChIKeyNBLQYIZHJQNIEM-UHFFFAOYSA-N
XLogP1.75
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride
CID 11604156
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 59144729
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10454420
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 8703661
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 754014
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 78815634
1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione
CID 10622766
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
1-(2-ethoxyphenyl)-4-methylpyrrolidin-2-one
CID 129259594

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione?
The IUPAC name of 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione (CID 11582211) is 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione?
The canonical SMILES for 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione is CCOc1ccccc1N1CCN(CC#CCN2C(=O)CCCC2=O)CC1.
What is the InChIKey of 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione?
The InChIKey is NBLQYIZHJQNIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-27-19-9-4-3-8-18(19)23-16-14-22(15-17-23)12-5-6-13-24-20(25)10-7-11-21(24)26/h3-4,8-9H,2,7,10-17H2,1H3.
What are the key properties of 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione?
1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione has a molecular weight of 369.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione is sourced from PubChem (CID 11582211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).