tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate

C22H27ClN2O4 — CID 134834483

IUPACtert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C22H27ClN2O4/c1-22(2,3)29-21(28)25-19(14-16-4-8-17(23)9-5-16)20(27)24-13-12-15-6-10-18(26)11-7-15/h4-11,19,26H,12-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyBBAKFYNZKMCMIC-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.84
Rot. Bonds7

About tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 134834483) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID134834483
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Nametert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C22H27ClN2O4/c1-22(2,3)29-21(28)25-19(14-16-4-8-17(23)9-5-16)20(27)24-13-12-15-6-10-18(26)11-7-15/h4-11,19,26H,12-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyBBAKFYNZKMCMIC-UHFFFAOYSA-N
XLogP3.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
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tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
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tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
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(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid
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tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[(3-oxoazetidin-1-yl)amino]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate (CID 134834483) is tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BBAKFYNZKMCMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-22(2,3)29-21(28)25-19(14-16-4-8-17(23)9-5-16)20(27)24-13-12-15-6-10-18(26)11-7-15/h4-11,19,26H,12-14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 418.92 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134834483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).