N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide

C20H21N3O4 — CID 17489606

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c1-12-15(13(2)23-20(25)16(12)10-21)4-6-19(24)22-8-7-14-3-5-17-18(9-14)27-11-26-17/h3,5,9H,4,6-8,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJNIFRJHYEWOBIE-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.88
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide (PubChem CID 17489606) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
PubChem CID17489606
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c1-12-15(13(2)23-20(25)16(12)10-21)4-6-19(24)22-8-7-14-3-5-17-18(9-14)27-11-26-17/h3,5,9H,4,6-8,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJNIFRJHYEWOBIE-UHFFFAOYSA-N
XLogP1.88
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783257
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxypentyl)propanamide
CID 107300178
3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 110608974
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 7530470
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
CID 42150557
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 136665369

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide (CID 17489606) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide?
The InChIKey is JNIFRJHYEWOBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-15(13(2)23-20(25)16(12)10-21)4-6-19(24)22-8-7-14-3-5-17-18(9-14)27-11-26-17/h3,5,9H,4,6-8,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide has a molecular weight of 367.41 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide is sourced from PubChem (CID 17489606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).