3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione

C18H23N3O4 — CID 5302084

IUPAC3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(N2CCC(Nc3ccc4c(c3)OCO4)CC2)C1=O
InChIInChI=1S/C18H23N3O4/c1-2-21-17(22)10-14(18(21)23)20-7-5-12(6-8-20)19-13-3-4-15-16(9-13)25-11-24-15/h3-4,9,12,14,19H,2,5-8,10-11H2,1H3
InChIKeyWGNZEQRSUNWVLC-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.44
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione

3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione (PubChem CID 5302084) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
PubChem CID5302084
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(N2CCC(Nc3ccc4c(c3)OCO4)CC2)C1=O
InChIInChI=1S/C18H23N3O4/c1-2-21-17(22)10-14(18(21)23)20-7-5-12(6-8-20)19-13-3-4-15-16(9-13)25-11-24-15/h3-4,9,12,14,19H,2,5-8,10-11H2,1H3
InChIKeyWGNZEQRSUNWVLC-UHFFFAOYSA-N
XLogP1.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 41354537
(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 42587134
N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
CID 65072696
(3R)-1-ethyl-3-[4-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1221385
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98289728
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
(3R)-1-ethyl-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358164
1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 2242855
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228688
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936249
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
CID 7456103
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione (CID 5302084) is 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(N2CCC(Nc3ccc4c(c3)OCO4)CC2)C1=O.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione?
The InChIKey is WGNZEQRSUNWVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-21-17(22)10-14(18(21)23)20-7-5-12(6-8-20)19-13-3-4-15-16(9-13)25-11-24-15/h3-4,9,12,14,19H,2,5-8,10-11H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione?
3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione has a molecular weight of 345.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 5302084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).