tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate

C23H29BrN4O2 — CID 3205871

IUPACtert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate
SMILESCCCCc1nc2cc(NC(=O)OC(C)(C)C)c(C)nc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C23H29BrN4O2/c1-6-7-8-20-26-19-13-18(27-22(29)30-23(3,4)5)15(2)25-21(19)28(20)14-16-9-11-17(24)12-10-16/h9-13H,6-8,14H2,1-5H3,(H,27,29)
InChIKeyLGGDPFCSAVRUHS-UHFFFAOYSA-N
MW473.42 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate

tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate (PubChem CID 3205871) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate
PubChem CID3205871
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Nametert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate
SMILESCCCCc1nc2cc(NC(=O)OC(C)(C)C)c(C)nc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C23H29BrN4O2/c1-6-7-8-20-26-19-13-18(27-22(29)30-23(3,4)5)15(2)25-21(19)28(20)14-16-9-11-17(24)12-10-16/h9-13H,6-8,14H2,1-5H3,(H,27,29)
InChIKeyLGGDPFCSAVRUHS-UHFFFAOYSA-N
XLogP6.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]benzamide
CID 3197690
1-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea
CID 3197696
N-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanamide
CID 3205877
1-[2-butyl-3-[(4-methoxyphenyl)methyl]-5-methylimidazo[4,5-b]pyridin-6-yl]-3-ethylurea
CID 3212345
[2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67910008
1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-phenylurea
CID 3205884
N-[2-butyl-3-[(4-chlorophenyl)methyl]-5-methylimidazo[4,5-b]pyridin-6-yl]benzamide
CID 3197681
N-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-4-chlorobenzamide
CID 3205882
1-(3-benzyl-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl)-3-(4-chlorophenyl)urea
CID 3205887
1-[2-butyl-3-[(4-methoxyphenyl)methyl]-5-methylimidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea
CID 3212343
N-[2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,2-dimethylpropanamide
CID 3212379
tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67909999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate (CID 3205871) is tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate is CCCCc1nc2cc(NC(=O)OC(C)(C)C)c(C)nc2n1Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate?
The InChIKey is LGGDPFCSAVRUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-6-7-8-20-26-19-13-18(27-22(29)30-23(3,4)5)15(2)25-21(19)28(20)14-16-9-11-17(24)12-10-16/h9-13H,6-8,14H2,1-5H3,(H,27,29).
What are the key properties of tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate?
tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate has a molecular weight of 473.42 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]carbamate is sourced from PubChem (CID 3205871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).