tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate

C22H27BrClNO2 — CID 91235030

IUPACtert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C22H27BrClNO2/c1-21(2,3)27-20(26)25-13-12-22(4,17-6-5-7-18(23)14-17)15-16-8-10-19(24)11-9-16/h5-11,14H,12-13,15H2,1-4H3,(H,25,26)
InChIKeyCCIUHCFIFXLPAV-UHFFFAOYSA-N
MW452.82 g/mol
LogP6.52
Rot. Bonds6

About tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate

tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate (PubChem CID 91235030) has the molecular formula C22H27BrClNO2 and a molecular weight of 452.82 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate
PubChem CID91235030
Molecular FormulaC22H27BrClNO2
Molecular Weight452.82 g/mol
Exact Mass451.09
IUPAC Nametert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C22H27BrClNO2/c1-21(2,3)27-20(26)25-13-12-22(4,17-6-5-7-18(23)14-17)15-16-8-10-19(24)11-9-16/h5-11,14H,12-13,15H2,1-4H3,(H,25,26)
InChIKeyCCIUHCFIFXLPAV-UHFFFAOYSA-N
XLogP6.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one
CID 68675648
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
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tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
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tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
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tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
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tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 66665702
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
tert-butyl N-[2-(3-bromophenyl)-1-(methoxyamino)propan-2-yl]carbamate
CID 87349015

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate (CID 91235030) is tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate is CC(C)(C)OC(=O)NCCC(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate?
The InChIKey is CCIUHCFIFXLPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClNO2/c1-21(2,3)27-20(26)25-13-12-22(4,17-6-5-7-18(23)14-17)15-16-8-10-19(24)11-9-16/h5-11,14H,12-13,15H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate?
tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate has a molecular weight of 452.82 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate is sourced from PubChem (CID 91235030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).