3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide

C17H14N2O3 — CID 110864608

IUPAC3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide
SMILESN#Cc1ccccc1NC(=O)CCc1cccc2c1OCO2
InChIInChI=1S/C17H14N2O3/c18-10-13-4-1-2-6-14(13)19-16(20)9-8-12-5-3-7-15-17(12)22-11-21-15/h1-7H,8-9,11H2,(H,19,20)
InChIKeyNAZBKXJTBNSMJQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.86
Rot. Bonds4

About 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide

3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide (PubChem CID 110864608) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide
PubChem CID110864608
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide
SMILESN#Cc1ccccc1NC(=O)CCc1cccc2c1OCO2
InChIInChI=1S/C17H14N2O3/c18-10-13-4-1-2-6-14(13)19-16(20)9-8-12-5-3-7-15-17(12)22-11-21-15/h1-7H,8-9,11H2,(H,19,20)
InChIKeyNAZBKXJTBNSMJQ-UHFFFAOYSA-N
XLogP2.86
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
CID 108956697
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(2-cyanophenyl)-3-(1H-indol-3-yl)propanamide
CID 110864691
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
N-(2-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740419
3-(N-acetyl-2,6-diethylanilino)-N-(2-cyanophenyl)propanamide
CID 113126234
N-(2-cyanophenyl)-N'-(2,6-diethylphenyl)propanediamide
CID 108954547
2-(2-aminophenyl)-N-(2-cyanophenyl)acetamide
CID 16781296
N-(2-cyanophenyl)-3-pyridin-3-ylpropanamide
CID 110864606
N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042363
N-(2-cyanophenyl)-3-[furan-2-ylmethyl(methyl)amino]propanamide
CID 37465986
3-[acetyl(cycloheptyl)amino]-N-(2-cyanophenyl)propanamide
CID 113122793

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide (CID 110864608) is 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide is N#Cc1ccccc1NC(=O)CCc1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide?
The InChIKey is NAZBKXJTBNSMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-10-13-4-1-2-6-14(13)19-16(20)9-8-12-5-3-7-15-17(12)22-11-21-15/h1-7H,8-9,11H2,(H,19,20).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide?
3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide has a molecular weight of 294.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 110864608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).