tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate

C25H30Br2N2O2 — CID 68868522

IUPACtert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(C)(C)c1cccc(Br)c1)CC(C)(C#N)c1cccc(Br)c1
InChIInChI=1S/C25H30Br2N2O2/c1-23(2,3)31-22(30)29(16-24(4,5)18-9-7-11-20(26)13-18)17-25(6,15-28)19-10-8-12-21(27)14-19/h7-14H,16-17H2,1-6H3
InChIKeyUMOMWLGMAYUWTH-UHFFFAOYSA-N
MW550.34 g/mol
LogP7.21
Rot. Bonds6

About tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate

tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate (PubChem CID 68868522) has the molecular formula C25H30Br2N2O2 and a molecular weight of 550.34 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate
PubChem CID68868522
Molecular FormulaC25H30Br2N2O2
Molecular Weight550.34 g/mol
Exact Mass548.07
IUPAC Nametert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(C)(C)c1cccc(Br)c1)CC(C)(C#N)c1cccc(Br)c1
InChIInChI=1S/C25H30Br2N2O2/c1-23(2,3)31-22(30)29(16-24(4,5)18-9-7-11-20(26)13-18)17-25(6,15-28)19-10-8-12-21(27)14-19/h7-14H,16-17H2,1-6H3
InChIKeyUMOMWLGMAYUWTH-UHFFFAOYSA-N
XLogP7.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.34
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
CID 163600264
N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
CID 115173449
2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
CID 115053064
tert-butyl N-(3-bromoanilino)-N-ethylcarbamate
CID 90389490
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120988537
tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate
CID 159432290
3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile
CID 79130291
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
O-[2-(3-bromophenyl)-2-methylpropyl]hydroxylamine
CID 83693076
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027
2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide
CID 141319593
(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175090057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate (CID 68868522) is tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate is CC(C)(C)OC(=O)N(CC(C)(C)c1cccc(Br)c1)CC(C)(C#N)c1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate?
The InChIKey is UMOMWLGMAYUWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Br2N2O2/c1-23(2,3)31-22(30)29(16-24(4,5)18-9-7-11-20(26)13-18)17-25(6,15-28)19-10-8-12-21(27)14-19/h7-14H,16-17H2,1-6H3.
What are the key properties of tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate?
tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate has a molecular weight of 550.34 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromophenyl)-2-cyanopropyl]-N-[2-(3-bromophenyl)-2-methylpropyl]carbamate is sourced from PubChem (CID 68868522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).