tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate

C25H31BrN4O2 — CID 97166830

IUPACtert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1nc2ccccc2n1Cc1ccc(Br)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31BrN4O2/c1-25(2,3)32-24(31)29-15-7-8-20(17-29)28(4)23-27-21-9-5-6-10-22(21)30(23)16-18-11-13-19(26)14-12-18/h5-6,9-14,20H,7-8,15-17H2,1-4H3/t20-/m1/s1
InChIKeyKJPNLORTIADZFB-HXUWFJFHSA-N
MW499.45 g/mol
LogP5.68
Rot. Bonds4

About tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 97166830) has the molecular formula C25H31BrN4O2 and a molecular weight of 499.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
PubChem CID97166830
Molecular FormulaC25H31BrN4O2
Molecular Weight499.45 g/mol
Exact Mass498.16
IUPAC Nametert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1nc2ccccc2n1Cc1ccc(Br)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31BrN4O2/c1-25(2,3)32-24(31)29-15-7-8-20(17-29)28(4)23-27-21-9-5-6-10-22(21)30(23)16-18-11-13-19(26)14-12-18/h5-6,9-14,20H,7-8,15-17H2,1-4H3/t20-/m1/s1
InChIKeyKJPNLORTIADZFB-HXUWFJFHSA-N
XLogP5.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166836
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166833
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166848
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171748
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71648299
tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172295
tert-butyl 4-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71647197
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 71634452
tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71630319
tert-butyl (3R)-3-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176417

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate (CID 97166830) is tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate is CN(c1nc2ccccc2n1Cc1ccc(Br)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is KJPNLORTIADZFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31BrN4O2/c1-25(2,3)32-24(31)29-15-7-8-20(17-29)28(4)23-27-21-9-5-6-10-22(21)30(23)16-18-11-13-19(26)14-12-18/h5-6,9-14,20H,7-8,15-17H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 499.45 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 97166830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).