tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate

C20H22Cl3N3O3 — CID 142632496

IUPACtert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl3N3O3/c1-20(2,3)29-19(28)24-16(9-12-7-5-4-6-8-12)18(27)26-25-17-14(22)10-13(21)11-15(17)23/h4-8,10-11,16,25H,9H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyBKSBJIUBDXVXGU-UHFFFAOYSA-N
MW458.77 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate

tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate (PubChem CID 142632496) has the molecular formula C20H22Cl3N3O3 and a molecular weight of 458.77 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate
PubChem CID142632496
Molecular FormulaC20H22Cl3N3O3
Molecular Weight458.77 g/mol
Exact Mass457.07
IUPAC Nametert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl3N3O3/c1-20(2,3)29-19(28)24-16(9-12-7-5-4-6-8-12)18(27)26-25-17-14(22)10-13(21)11-15(17)23/h4-8,10-11,16,25H,9H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyBKSBJIUBDXVXGU-UHFFFAOYSA-N
XLogP5.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate (CID 142632496) is tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate?
The InChIKey is BKSBJIUBDXVXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N3O3/c1-20(2,3)29-19(28)24-16(9-12-7-5-4-6-8-12)18(27)26-25-17-14(22)10-13(21)11-15(17)23/h4-8,10-11,16,25H,9H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate has a molecular weight of 458.77 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 142632496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).