N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

C15H20ClN3O4 — CID 119383010

IUPACN-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H19N3O4.ClH/c16-3-4-17-15(20)10-7-14(19)18(9-10)11-1-2-12-13(8-11)22-6-5-21-12;/h1-2,8,10H,3-7,9,16H2,(H,17,20);1H
InChIKeyDQKAHDQFBZMPLZ-UHFFFAOYSA-N
MW341.80 g/mol
LogP0.31
Rot. Bonds4

About N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119383010) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID119383010
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC NameN-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H19N3O4.ClH/c16-3-4-17-15(20)10-7-14(19)18(9-10)11-1-2-12-13(8-11)22-6-5-21-12;/h1-2,8,10H,3-7,9,16H2,(H,17,20);1H
InChIKeyDQKAHDQFBZMPLZ-UHFFFAOYSA-N
XLogP0.31
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55974428
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-thiophen-3-ylethyl)pyrrolidine-3-carboxamide
CID 46399903
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
CID 18126445
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119391766
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119640860
N-(2-aminophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119422136
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-ethylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 46419537
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide
CID 97259746
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 119383010) is N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is Cl.NCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is DQKAHDQFBZMPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.ClH/c16-3-4-17-15(20)10-7-14(19)18(9-10)11-1-2-12-13(8-11)22-6-5-21-12;/h1-2,8,10H,3-7,9,16H2,(H,17,20);1H.
What are the key properties of N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 341.80 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119383010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).