N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide

C20H19BrN2O4 — CID 46062571

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(Br)cc1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H19BrN2O4/c1-12-2-4-14(21)9-16(12)23-7-6-15(20(23)25)19(24)22-10-13-3-5-17-18(8-13)27-11-26-17/h2-5,8-9,15H,6-7,10-11H2,1H3,(H,22,24)
InChIKeySKDXNVVGAQPLFX-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.16
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 46062571) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID46062571
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(Br)cc1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H19BrN2O4/c1-12-2-4-14(21)9-16(12)23-7-6-15(20(23)25)19(24)22-10-13-3-5-17-18(8-13)27-11-26-17/h2-5,8-9,15H,6-7,10-11H2,1H3,(H,22,24)
InChIKeySKDXNVVGAQPLFX-UHFFFAOYSA-N
XLogP3.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 55834549
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 2582175
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
(3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94829210
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 46062571) is N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide is Cc1ccc(Br)cc1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is SKDXNVVGAQPLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-12-2-4-14(21)9-16(12)23-7-6-15(20(23)25)19(24)22-10-13-3-5-17-18(8-13)27-11-26-17/h2-5,8-9,15H,6-7,10-11H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46062571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).