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

C26H34N4O3 — CID 97168195

IUPACtert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2c(NC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc3ccccc32)cc1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-15-7-8-20(17-29)16-27-24-28-22-9-5-6-10-23(22)30(24)18-19-11-13-21(32-4)14-12-19/h5-6,9-14,20H,7-8,15-18H2,1-4H3,(H,27,28)/t20-/m0/s1
InChIKeyXPBOVBQKUWZGCG-FQEVSTJZSA-N
MW450.58 g/mol
LogP5.15
Rot. Bonds6

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

tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 97168195) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID97168195
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nametert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2c(NC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc3ccccc32)cc1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-15-7-8-20(17-29)16-27-24-28-22-9-5-6-10-23(22)30(24)18-19-11-13-21(32-4)14-12-19/h5-6,9-14,20H,7-8,15-18H2,1-4H3,(H,27,28)/t20-/m0/s1
InChIKeyXPBOVBQKUWZGCG-FQEVSTJZSA-N
XLogP5.15
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 (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
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168193
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 (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 (2S)-2-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97176418
tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71631349

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (CID 97168195) is tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is COc1ccc(Cn2c(NC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is XPBOVBQKUWZGCG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-15-7-8-20(17-29)16-27-24-28-22-9-5-6-10-23(22)30(24)18-19-11-13-21(32-4)14-12-19/h5-6,9-14,20H,7-8,15-18H2,1-4H3,(H,27,28)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97168195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).