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

C21H23N3O4 — CID 108947251

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccc(N2CCCC2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O4/c25-20(22-13-15-3-8-18-19(11-15)28-14-27-18)12-21(26)23-16-4-6-17(7-5-16)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-14H2,(H,22,25)(H,23,26)
InChIKeyZXXSLTKXZMMMFR-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.66
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide (PubChem CID 108947251) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
PubChem CID108947251
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccc(N2CCCC2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O4/c25-20(22-13-15-3-8-18-19(11-15)28-14-27-18)12-21(26)23-16-4-6-17(7-5-16)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-14H2,(H,22,25)(H,23,26)
InChIKeyZXXSLTKXZMMMFR-UHFFFAOYSA-N
XLogP2.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.66
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
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-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113163325
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 86944069
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690648
3-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 17421203
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2479284

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide (CID 108947251) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide is O=C(CC(=O)Nc1ccc(N2CCCC2)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The InChIKey is ZXXSLTKXZMMMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20(22-13-15-3-8-18-19(11-15)28-14-27-18)12-21(26)23-16-4-6-17(7-5-16)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-14H2,(H,22,25)(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide has a molecular weight of 381.43 g/mol, XLogP of 2.66, 6 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)propanediamide is sourced from PubChem (CID 108947251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).