3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide

C24H20N2O4 — CID 39500255

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide
SMILESN#Cc1cccc(COc2cccc(NC(=O)CCc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C24H20N2O4/c25-14-18-3-1-4-19(11-18)15-28-21-6-2-5-20(13-21)26-24(27)10-8-17-7-9-22-23(12-17)30-16-29-22/h1-7,9,11-13H,8,10,15-16H2,(H,26,27)
InChIKeyHNWPSQLHQZEKKB-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.44
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide (PubChem CID 39500255) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide
PubChem CID39500255
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide
SMILESN#Cc1cccc(COc2cccc(NC(=O)CCc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C24H20N2O4/c25-14-18-3-1-4-19(11-18)15-28-21-6-2-5-20(13-21)26-24(27)10-8-17-7-9-22-23(12-17)30-16-29-22/h1-7,9,11-13H,8,10,15-16H2,(H,26,27)
InChIKeyHNWPSQLHQZEKKB-UHFFFAOYSA-N
XLogP4.44
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-cyanophenyl)methoxy]phenyl]morpholine-4-carboxamide
CID 47042118
3-(1,3-benzodioxol-5-yl)-N-[3-(furan-2-ylmethoxymethyl)phenyl]propanamide
CID 55807106
N-[3-[(3-cyanophenyl)methoxy]phenyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907346
2-(4-bromophenoxy)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39501061
N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46465259
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
CID 8745698
N-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 55609804
N-[3-[(3-cyanophenyl)methoxy]phenyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 55689140
2-(2-chloro-6-fluorophenyl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39001170
N-(3-acetylphenyl)-2-[3-[(3-cyanophenyl)methoxy]anilino]acetamide
CID 52703472
N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55804995
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide (CID 39500255) is 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide is N#Cc1cccc(COc2cccc(NC(=O)CCc3ccc4c(c3)OCO4)c2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide?
The InChIKey is HNWPSQLHQZEKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c25-14-18-3-1-4-19(11-18)15-28-21-6-2-5-20(13-21)26-24(27)10-8-17-7-9-22-23(12-17)30-16-29-22/h1-7,9,11-13H,8,10,15-16H2,(H,26,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide has a molecular weight of 400.43 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide is sourced from PubChem (CID 39500255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).