N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

C26H30N4O4 — CID 55605662

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cnn(-c2ccc(C)cc2)c1C(C)C
InChIInChI=1S/C26H30N4O4/c1-5-29(16-24(31)28-19-8-11-22-23(14-19)34-13-12-33-22)26(32)21-15-27-30(25(21)17(2)3)20-9-6-18(4)7-10-20/h6-11,14-15,17H,5,12-13,16H2,1-4H3,(H,28,31)
InChIKeyQIIWBAATHBVPOB-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.18
Rot. Bonds7

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 55605662) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID55605662
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cnn(-c2ccc(C)cc2)c1C(C)C
InChIInChI=1S/C26H30N4O4/c1-5-29(16-24(31)28-19-8-11-22-23(14-19)34-13-12-33-22)26(32)21-15-27-30(25(21)17(2)3)20-9-6-18(4)7-10-20/h6-11,14-15,17H,5,12-13,16H2,1-4H3,(H,28,31)
InChIKeyQIIWBAATHBVPOB-UHFFFAOYSA-N
XLogP4.18
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55434990
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride
CID 120617392
2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpyrazine-2-carboxamide
CID 9464716
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46555022
4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
CID 27833658
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
CID 119267292

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 55605662) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cnn(-c2ccc(C)cc2)c1C(C)C.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is QIIWBAATHBVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-5-29(16-24(31)28-19-8-11-22-23(14-19)34-13-12-33-22)26(32)21-15-27-30(25(21)17(2)3)20-9-6-18(4)7-10-20/h6-11,14-15,17H,5,12-13,16H2,1-4H3,(H,28,31).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55605662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).