tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate

C26H34N4O2 — CID 97176606

IUPACtert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccccc1Cn1c(NC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C26H34N4O2/c1-19-10-5-6-12-21(19)18-30-23-14-8-7-13-22(23)28-24(30)27-16-20-11-9-15-29(17-20)25(31)32-26(2,3)4/h5-8,10,12-14,20H,9,11,15-18H2,1-4H3,(H,27,28)/t20-/m0/s1
InChIKeyPLDGZPUZRKHJMV-FQEVSTJZSA-N
MW434.58 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 97176606) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID97176606
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Nametert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccccc1Cn1c(NC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C26H34N4O2/c1-19-10-5-6-12-21(19)18-30-23-14-8-7-13-22(23)28-24(30)27-16-20-11-9-15-29(17-20)25(31)32-26(2,3)4/h5-8,10,12-14,20H,9,11,15-18H2,1-4H3,(H,27,28)/t20-/m0/s1
InChIKeyPLDGZPUZRKHJMV-FQEVSTJZSA-N
XLogP5.45
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176607
tert-butyl (3R)-3-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176417
tert-butyl (3R)-3-[[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172298
tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172295
tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168195
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71634611
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71634609
tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 71634452
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (CID 97176606) is tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is Cc1ccccc1Cn1c(NC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is PLDGZPUZRKHJMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-19-10-5-6-12-21(19)18-30-23-14-8-7-13-22(23)28-24(30)27-16-20-11-9-15-29(17-20)25(31)32-26(2,3)4/h5-8,10,12-14,20H,9,11,15-18H2,1-4H3,(H,27,28)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).