tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate

C31H32BrN3O5 — CID 66818961

IUPACtert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C31H32BrN3O5/c1-31(2,3)40-30(37)35-24-11-9-23(10-12-24)34-29(36)21-15-27(38-25-13-7-20(19-33)8-14-25)18-28(16-21)39-26-6-4-5-22(32)17-26/h4-8,13-18,23-24H,9-12H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyNYDPRBKDCHJSLK-UHFFFAOYSA-N
MW606.52 g/mol
LogP7.47
Rot. Bonds7

About tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate (PubChem CID 66818961) has the molecular formula C31H32BrN3O5 and a molecular weight of 606.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
PubChem CID66818961
Molecular FormulaC31H32BrN3O5
Molecular Weight606.52 g/mol
Exact Mass605.15
IUPAC Nametert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C31H32BrN3O5/c1-31(2,3)40-30(37)35-24-11-9-23(10-12-24)34-29(36)21-15-27(38-25-13-7-20(19-33)8-14-25)18-28(16-21)39-26-6-4-5-22(32)17-26/h4-8,13-18,23-24H,9-12H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyNYDPRBKDCHJSLK-UHFFFAOYSA-N
XLogP7.47
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate
CID 91174601
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
3,5-bis(4-cyanophenoxy)-N-(1-propylpiperidin-4-yl)benzamide
CID 91557518
tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 91225022
tert-butyl N-[4-[[3-(3-amino-4-nitrophenoxy)-5-(4-cyanophenoxy)phenyl]carbamoyl]cyclohexyl]carbamate
CID 67606161
tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
CID 66818687
[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid
CID 141280481
tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate
CID 87166983
tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate
CID 66819115
tert-butyl N-[3-(4-cyanophenoxy)-5-hydroxyphenyl]carbamate
CID 66818758
2,6-bis(4-cyanophenoxy)-N-piperidin-4-ylpyridine-4-carboxamide
CID 67607186
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate (CID 66818961) is tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3cccc(Br)c3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate?
The InChIKey is NYDPRBKDCHJSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O5/c1-31(2,3)40-30(37)35-24-11-9-23(10-12-24)34-29(36)21-15-27(38-25-13-7-20(19-33)8-14-25)18-28(16-21)39-26-6-4-5-22(32)17-26/h4-8,13-18,23-24H,9-12H2,1-3H3,(H,34,36)(H,35,37).
What are the key properties of tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate has a molecular weight of 606.52 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 66818961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).