N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

C20H22ClN3O5 — CID 119618446

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(C)cc1N1CC(C(=O)Nc2cc3c(cc2N)OCO3)CC1=O.Cl
InChIInChI=1S/C20H21N3O5.ClH/c1-11-3-4-16(26-2)15(5-11)23-9-12(6-19(23)24)20(25)22-14-8-18-17(7-13(14)21)27-10-28-18;/h3-5,7-8,12H,6,9-10,21H2,1-2H3,(H,22,25);1H
InChIKeyBKYOTNZEEYOISJ-UHFFFAOYSA-N
MW419.87 g/mol
LogP2.73
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119618446) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID119618446
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(C)cc1N1CC(C(=O)Nc2cc3c(cc2N)OCO3)CC1=O.Cl
InChIInChI=1S/C20H21N3O5.ClH/c1-11-3-4-16(26-2)15(5-11)23-9-12(6-19(23)24)20(25)22-14-8-18-17(7-13(14)21)27-10-28-18;/h3-5,7-8,12H,6,9-10,21H2,1-2H3,(H,22,25);1H
InChIKeyBKYOTNZEEYOISJ-UHFFFAOYSA-N
XLogP2.73
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119618817
N-(2-hydroxy-5-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108801213
(3S)-N-(2-chloro-4-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8885963
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
1-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586094
N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119618569
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 41025446
(3R)-N-(2-methoxy-5-methylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9098300
3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid
CID 108801215
(3S)-1-(2-methoxy-5-methylphenyl)-N-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 94179751
N-(2,6-dichlorophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188236
N-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119619009

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 119618446) is N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is COc1ccc(C)cc1N1CC(C(=O)Nc2cc3c(cc2N)OCO3)CC1=O.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is BKYOTNZEEYOISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5.ClH/c1-11-3-4-16(26-2)15(5-11)23-9-12(6-19(23)24)20(25)22-14-8-18-17(7-13(14)21)27-10-28-18;/h3-5,7-8,12H,6,9-10,21H2,1-2H3,(H,22,25);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 419.87 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119618446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).