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

C26H31N5O2 — CID 97166833

IUPACtert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1nc2ccccc2n1Cc1ccc(C#N)cc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)30-15-7-8-21(18-30)29(4)24-28-22-9-5-6-10-23(22)31(24)17-20-13-11-19(16-27)12-14-20/h5-6,9-14,21H,7-8,15,17-18H2,1-4H3/t21-/m0/s1
InChIKeyRLWYFCOWHBCPQZ-NRFANRHFSA-N
MW445.57 g/mol
LogP4.79
Rot. Bonds4

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

tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 97166833) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
PubChem CID97166833
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nametert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1nc2ccccc2n1Cc1ccc(C#N)cc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)30-15-7-8-21(18-30)29(4)24-28-22-9-5-6-10-23(22)31(24)17-20-13-11-19(16-27)12-14-20/h5-6,9-14,21H,7-8,15,17-18H2,1-4H3/t21-/m0/s1
InChIKeyRLWYFCOWHBCPQZ-NRFANRHFSA-N
XLogP4.79
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate (CID 97166833) is tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate is CN(c1nc2ccccc2n1Cc1ccc(C#N)cc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is RLWYFCOWHBCPQZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)30-15-7-8-21(18-30)29(4)24-28-22-9-5-6-10-23(22)31(24)17-20-13-11-19(16-27)12-14-20/h5-6,9-14,21H,7-8,15,17-18H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 97166833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).