[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

C25H30N4O3 — CID 55506974

IUPAC[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1
InChIInChI=1S/C25H30N4O3/c1-18(2)29(23-12-10-22(11-13-23)26-21-8-6-5-7-9-21)24(30)17-32-25(31)14-15-28-20(4)16-19(3)27-28/h5-13,16,18,26H,14-15,17H2,1-4H3
InChIKeyFXNLEKCDVRHCHJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.62
Rot. Bonds9

About [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55506974) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55506974
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1
InChIInChI=1S/C25H30N4O3/c1-18(2)29(23-12-10-22(11-13-23)26-21-8-6-5-7-9-21)24(30)17-32-25(31)14-15-28-20(4)16-19(3)27-28/h5-13,16,18,26H,14-15,17H2,1-4H3
InChIKeyFXNLEKCDVRHCHJ-UHFFFAOYSA-N
XLogP4.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982632
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519642
3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55568167
[2-(carbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 30237813
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46647116
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 43015443
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55547413
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55504849
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506736
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55561936
N-[4-(diethylamino)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19553830
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-phenylacetate
CID 2354919

Frequently Asked Questions

What is the IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55506974) is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1.
What is the InChIKey of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is FXNLEKCDVRHCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18(2)29(23-12-10-22(11-13-23)26-21-8-6-5-7-9-21)24(30)17-32-25(31)14-15-28-20(4)16-19(3)27-28/h5-13,16,18,26H,14-15,17H2,1-4H3.
What are the key properties of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 434.54 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55506974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).