N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C22H30N4O4 — CID 42740504

IUPACN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H30N4O4/c1-6-7-10-26(21(28)15-8-9-16-17(11-15)30-14-29-16)13-20(27)23-19-12-18(22(2,3)4)24-25(19)5/h8-9,11-12H,6-7,10,13-14H2,1-5H3,(H,23,27)
InChIKeyITVOJDZTUARFCB-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.33
Rot. Bonds7

About N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42740504) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42740504
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H30N4O4/c1-6-7-10-26(21(28)15-8-9-16-17(11-15)30-14-29-16)13-20(27)23-19-12-18(22(2,3)4)24-25(19)5/h8-9,11-12H,6-7,10,13-14H2,1-5H3,(H,23,27)
InChIKeyITVOJDZTUARFCB-UHFFFAOYSA-N
XLogP3.33
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42733137
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 3503142
2-[acetyl(butyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 42740478
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42740482
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide
CID 42740507
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloroacetamide
CID 42740466
N-butyl-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 42733222
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 42735497
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42733621
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 42740512
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide
CID 4556483
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide
CID 4216357

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 42740504) is N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ITVOJDZTUARFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-6-7-10-26(21(28)15-8-9-16-17(11-15)30-14-29-16)13-20(27)23-19-12-18(22(2,3)4)24-25(19)5/h8-9,11-12H,6-7,10,13-14H2,1-5H3,(H,23,27).
What are the key properties of N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42740504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).