N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C19H27N3O4 — CID 119640860

IUPACN-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCC(N)(CC)CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H27N3O4/c1-3-19(20,4-2)12-21-18(24)13-9-17(23)22(11-13)14-5-6-15-16(10-14)26-8-7-25-15/h5-6,10,13H,3-4,7-9,11-12,20H2,1-2H3,(H,21,24)
InChIKeyNPYBZJCUPDXIMF-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.44
Rot. Bonds6

About N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 119640860) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID119640860
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC NameN-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCC(N)(CC)CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H27N3O4/c1-3-19(20,4-2)12-21-18(24)13-9-17(23)22(11-13)14-5-6-15-16(10-14)26-8-7-25-15/h5-6,10,13H,3-4,7-9,11-12,20H2,1-2H3,(H,21,24)
InChIKeyNPYBZJCUPDXIMF-UHFFFAOYSA-N
XLogP1.44
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-5-oxopyrrolidine-3-carboxamide
CID 95783076
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-5-oxopyrrolidine-3-carboxamide
CID 95783075
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-5-oxopyrrolidine-3-carboxamide
CID 95783078
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-2-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 60600086
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119642525
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
CID 7977385
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 43006162
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 119640860) is N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is CCC(N)(CC)CNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NPYBZJCUPDXIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-3-19(20,4-2)12-21-18(24)13-9-17(23)22(11-13)14-5-6-15-16(10-14)26-8-7-25-15/h5-6,10,13H,3-4,7-9,11-12,20H2,1-2H3,(H,21,24).
What are the key properties of N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 119640860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).