N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide

C25H29N3O6 — CID 24979851

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccccc1N1CC(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C25H29N3O6/c1-3-27(16-23(29)26-18-9-10-21-22(14-18)34-12-11-33-21)25(31)17-13-24(30)28(15-17)19-7-5-6-8-20(19)32-4-2/h5-10,14,17H,3-4,11-13,15-16H2,1-2H3,(H,26,29)
InChIKeyCOVVUWITXGYSBP-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.70
Rot. Bonds8

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 24979851) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID24979851
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccccc1N1CC(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C25H29N3O6/c1-3-27(16-23(29)26-18-9-10-21-22(14-18)34-12-11-33-21)25(31)17-13-24(30)28(15-17)19-7-5-6-8-20(19)32-4-2/h5-10,14,17H,3-4,11-13,15-16H2,1-2H3,(H,26,29)
InChIKeyCOVVUWITXGYSBP-UHFFFAOYSA-N
XLogP2.70
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide (CID 24979851) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide is CCOc1ccccc1N1CC(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)CC1=O.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is COVVUWITXGYSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-3-27(16-23(29)26-18-9-10-21-22(14-18)34-12-11-33-21)25(31)17-13-24(30)28(15-17)19-7-5-6-8-20(19)32-4-2/h5-10,14,17H,3-4,11-13,15-16H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24979851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).