tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate

C23H35BrN4O3 — CID 123280284

IUPACtert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H35BrN4O3/c1-15(2)23(6,16-7-9-17(24)10-8-16)19(25)27-20(29)28-13-11-18(12-14-28)26-21(30)31-22(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,26,30)(H2,25,27,29)
InChIKeyPOAALIUZNBLGTL-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 123280284) has the molecular formula C23H35BrN4O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate
PubChem CID123280284
Molecular FormulaC23H35BrN4O3
Molecular Weight495.46 g/mol
Exact Mass494.19
IUPAC Nametert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H35BrN4O3/c1-15(2)23(6,16-7-9-17(24)10-8-16)19(25)27-20(29)28-13-11-18(12-14-28)26-21(30)31-22(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,26,30)(H2,25,27,29)
InChIKeyPOAALIUZNBLGTL-UHFFFAOYSA-N
XLogP4.83
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate (CID 123280284) is tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate is CC(C)C(C)(C(N)=NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate?
The InChIKey is POAALIUZNBLGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN4O3/c1-15(2)23(6,16-7-9-17(24)10-8-16)19(25)27-20(29)28-13-11-18(12-14-28)26-21(30)31-22(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,26,30)(H2,25,27,29).
What are the key properties of tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 495.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 123280284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).