tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

C25H32N4O2 — CID 71634452

IUPACtert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc(Cn2c(NC3CCCN(C(=O)OC(C)(C)C)C3)nc3ccccc32)cc1
InChIInChI=1S/C25H32N4O2/c1-18-11-13-19(14-12-18)16-29-22-10-6-5-9-21(22)27-23(29)26-20-8-7-15-28(17-20)24(30)31-25(2,3)4/h5-6,9-14,20H,7-8,15-17H2,1-4H3,(H,26,27)
InChIKeyOBWUUZLVZJHUCS-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 71634452) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID71634452
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Nametert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc(Cn2c(NC3CCCN(C(=O)OC(C)(C)C)C3)nc3ccccc32)cc1
InChIInChI=1S/C25H32N4O2/c1-18-11-13-19(14-12-18)16-29-22-10-6-5-9-21(22)27-23(29)26-20-8-7-15-28(17-20)24(30)31-25(2,3)4/h5-6,9-14,20H,7-8,15-17H2,1-4H3,(H,26,27)
InChIKeyOBWUUZLVZJHUCS-UHFFFAOYSA-N
XLogP5.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171748
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 (2S)-2-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97176418
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate
CID 71634994
tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176607
tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (CID 71634452) is tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is Cc1ccc(Cn2c(NC3CCCN(C(=O)OC(C)(C)C)C3)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is OBWUUZLVZJHUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-18-11-13-19(14-12-18)16-29-22-10-6-5-9-21(22)27-23(29)26-20-8-7-15-28(17-20)24(30)31-25(2,3)4/h5-6,9-14,20H,7-8,15-17H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71634452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).