tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate

C20H24BrN3O3 — CID 77456294

IUPACtert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Br)c1Nc1ccccc1
InChIInChI=1S/C20H24BrN3O3/c1-13(22-19(26)27-20(2,3)4)18(25)24-16-12-8-11-15(21)17(16)23-14-9-6-5-7-10-14/h5-13,23H,1-4H3,(H,22,26)(H,24,25)
InChIKeyIKYGKULSXPHCTH-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 77456294) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
PubChem CID77456294
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Nametert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Br)c1Nc1ccccc1
InChIInChI=1S/C20H24BrN3O3/c1-13(22-19(26)27-20(2,3)4)18(25)24-16-12-8-11-15(21)17(16)23-14-9-6-5-7-10-14/h5-13,23H,1-4H3,(H,22,26)(H,24,25)
InChIKeyIKYGKULSXPHCTH-UHFFFAOYSA-N
XLogP5.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate (CID 77456294) is tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Br)c1Nc1ccccc1.
What is the InChIKey of tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is IKYGKULSXPHCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-13(22-19(26)27-20(2,3)4)18(25)24-16-12-8-11-15(21)17(16)23-14-9-6-5-7-10-14/h5-13,23H,1-4H3,(H,22,26)(H,24,25).
What are the key properties of tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 434.33 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 77456294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).