N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide

C17H18N2O3 — CID 18117902

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c20-17(6-4-14-2-1-8-18-11-14)19-9-7-13-3-5-15-16(10-13)22-12-21-15/h1-3,5,8,10-11H,4,6-7,9,12H2,(H,19,20)
InChIKeyXJSBYCMNFOVMEX-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.10
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide (PubChem CID 18117902) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
PubChem CID18117902
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c20-17(6-4-14-2-1-8-18-11-14)19-9-7-13-3-5-15-16(10-13)22-12-21-15/h1-3,5,8,10-11H,4,6-7,9,12H2,(H,19,20)
InChIKeyXJSBYCMNFOVMEX-UHFFFAOYSA-N
XLogP2.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110606610
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 131952515
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 24661271
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
CID 72848010
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122561293

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide (CID 18117902) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide?
The InChIKey is XJSBYCMNFOVMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17(6-4-14-2-1-8-18-11-14)19-9-7-13-3-5-15-16(10-13)22-12-21-15/h1-3,5,8,10-11H,4,6-7,9,12H2,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide has a molecular weight of 298.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 18117902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).