tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate

C20H25BrN2O2 — CID 15097557

IUPACtert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCc1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C20H25BrN2O2/c1-20(2,3)25-19(24)23-18(16-9-11-17(21)12-10-16)8-4-6-15-7-5-13-22-14-15/h5,7,9-14,18H,4,6,8H2,1-3H3,(H,23,24)
InChIKeyNTKRAQMTZGWFAS-UHFFFAOYSA-N
MW405.34 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate

tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate (PubChem CID 15097557) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
PubChem CID15097557
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCc1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C20H25BrN2O2/c1-20(2,3)25-19(24)23-18(16-9-11-17(21)12-10-16)8-4-6-15-7-5-13-22-14-15/h5,7,9-14,18H,4,6,8H2,1-3H3,(H,23,24)
InChIKeyNTKRAQMTZGWFAS-UHFFFAOYSA-N
XLogP5.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate (CID 15097557) is tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate is CC(C)(C)OC(=O)NC(CCCc1cccnc1)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate?
The InChIKey is NTKRAQMTZGWFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-20(2,3)25-19(24)23-18(16-9-11-17(21)12-10-16)8-4-6-15-7-5-13-22-14-15/h5,7,9-14,18H,4,6,8H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate has a molecular weight of 405.34 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate is sourced from PubChem (CID 15097557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).