N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide

C19H27N3O4 — CID 119666731

IUPACN-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCCCCC(CN)NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C19H27N3O4/c1-2-3-4-13(12-20)21-18(23)15-7-8-22(19(15)24)14-5-6-16-17(11-14)26-10-9-25-16/h5-6,11,13,15H,2-4,7-10,12,20H2,1H3,(H,21,23)
InChIKeyLASURBLOKXEGJF-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.44
Rot. Bonds7

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

N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 119666731) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
PubChem CID119666731
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC NameN-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCCCCC(CN)NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C19H27N3O4/c1-2-3-4-13(12-20)21-18(23)15-7-8-22(19(15)24)14-5-6-16-17(11-14)26-10-9-25-16/h5-6,11,13,15H,2-4,7-10,12,20H2,1H3,(H,21,23)
InChIKeyLASURBLOKXEGJF-UHFFFAOYSA-N
XLogP1.44
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120615547
(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119942820
N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119566588
N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119610803
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 120580781
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120614725
N-(1-aminohexan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80697516
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
N-(1-aminohexan-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119667368
N-(1-aminohexan-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119668584
N-(1-aminohexan-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119667956

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide (CID 119666731) is N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide is CCCCC(CN)NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is LASURBLOKXEGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-3-4-13(12-20)21-18(23)15-7-8-22(19(15)24)14-5-6-16-17(11-14)26-10-9-25-16/h5-6,11,13,15H,2-4,7-10,12,20H2,1H3,(H,21,23).
What are the key properties of N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide?
N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 119666731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).