[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C26H30N4O5 — CID 55311410

IUPAC[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C26H30N4O5/c1-17-8-7-9-18(2)25(17)28-22(31)16-27-26(34)19(3)35-24(33)13-12-23(32)30-15-14-21(29-30)20-10-5-4-6-11-20/h4-11,19H,12-16H2,1-3H3,(H,27,34)(H,28,31)
InChIKeyGAVQNBQEPUSTIZ-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.71
Rot. Bonds9

About [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 55311410) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID55311410
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C26H30N4O5/c1-17-8-7-9-18(2)25(17)28-22(31)16-27-26(34)19(3)35-24(33)13-12-23(32)30-15-14-21(29-30)20-10-5-4-6-11-20/h4-11,19H,12-16H2,1-3H3,(H,27,34)(H,28,31)
InChIKeyGAVQNBQEPUSTIZ-UHFFFAOYSA-N
XLogP2.71
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55419998
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium
CID 8557498
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42900061
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55563158
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311399
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 43000861
methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8710563
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811609
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46794980
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424471
N-(5-methylhexan-2-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 134035790

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 55311410) is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is Cc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is GAVQNBQEPUSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-17-8-7-9-18(2)25(17)28-22(31)16-27-26(34)19(3)35-24(33)13-12-23(32)30-15-14-21(29-30)20-10-5-4-6-11-20/h4-11,19H,12-16H2,1-3H3,(H,27,34)(H,28,31).
What are the key properties of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 478.55 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 55311410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).