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

C26H34N4O3 — CID 71648299

IUPACtert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2c(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc3ccccc32)cc1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-16-14-20(15-17-29)28(4)24-27-22-8-6-7-9-23(22)30(24)18-19-10-12-21(32-5)13-11-19/h6-13,20H,14-18H2,1-5H3
InChIKeyAMQCHFXTKUYZTP-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.93
Rot. Bonds5

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

tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 71648299) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
PubChem CID71648299
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nametert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2c(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc3ccccc32)cc1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-16-14-20(15-17-29)28(4)24-27-22-8-6-7-9-23(22)30(24)18-19-10-12-21(32-5)13-11-19/h6-13,20H,14-18H2,1-5H3
InChIKeyAMQCHFXTKUYZTP-UHFFFAOYSA-N
XLogP4.93
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71647197
tert-butyl (3R)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166836
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166830
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 (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168195
tert-butyl (2S)-2-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97168205
tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71630319
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168193
tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71630322
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171333
tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 71634452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate (CID 71648299) is tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate is COc1ccc(Cn2c(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is AMQCHFXTKUYZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-16-14-20(15-17-29)28(4)24-27-22-8-6-7-9-23(22)30(24)18-19-10-12-21(32-5)13-11-19/h6-13,20H,14-18H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71648299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).