3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide

C21H30N4O4 — CID 91925147

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
SMILESCCC1(N2CCN(C(=O)C3COc4ccccc4O3)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C21H30N4O4/c1-3-21(8-9-24(15-21)20(27)22-2)25-12-10-23(11-13-25)19(26)18-14-28-16-6-4-5-7-17(16)29-18/h4-7,18H,3,8-15H2,1-2H3,(H,22,27)
InChIKeyFIURIRFDAJDVDS-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.16
Rot. Bonds3

About 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide

3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide (PubChem CID 91925147) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
PubChem CID91925147
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
SMILESCCC1(N2CCN(C(=O)C3COc4ccccc4O3)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C21H30N4O4/c1-3-21(8-9-24(15-21)20(27)22-2)25-12-10-23(11-13-25)19(26)18-14-28-16-6-4-5-7-17(16)29-18/h4-7,18H,3,8-15H2,1-2H3,(H,22,27)
InChIKeyFIURIRFDAJDVDS-UHFFFAOYSA-N
XLogP1.16
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 95112239
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide (CID 91925147) is 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide is CCC1(N2CCN(C(=O)C3COc4ccccc4O3)CC2)CCN(C(=O)NC)C1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The InChIKey is FIURIRFDAJDVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-3-21(8-9-24(15-21)20(27)22-2)25-12-10-23(11-13-25)19(26)18-14-28-16-6-4-5-7-17(16)29-18/h4-7,18H,3,8-15H2,1-2H3,(H,22,27).
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 91925147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).