N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide

C20H21N3O4 — CID 108985031

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H21N3O4/c24-19(21-12-14-3-8-17-18(11-14)27-13-26-17)20(25)22-15-4-6-16(7-5-15)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-13H2,(H,21,24)(H,22,25)
InChIKeyJUKYDSAAVLPLFC-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.27
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide (PubChem CID 108985031) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
PubChem CID108985031
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H21N3O4/c24-19(21-12-14-3-8-17-18(11-14)27-13-26-17)20(25)22-15-4-6-16(7-5-15)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-13H2,(H,21,24)(H,22,25)
InChIKeyJUKYDSAAVLPLFC-UHFFFAOYSA-N
XLogP2.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508572
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-[(4-chlorophenyl)methyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108507754
N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
CID 5305801

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide (CID 108985031) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide?
The InChIKey is JUKYDSAAVLPLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-19(21-12-14-3-8-17-18(11-14)27-13-26-17)20(25)22-15-4-6-16(7-5-15)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-13H2,(H,21,24)(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide has a molecular weight of 367.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide is sourced from PubChem (CID 108985031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).