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

C26H34N4O3 — CID 97168193

IUPACtert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2c(NC[C@@H]3CCCCN3C(=O)OC(C)(C)C)nc3ccccc32)cc1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-16-8-7-9-20(29)17-27-24-28-22-10-5-6-11-23(22)30(24)18-19-12-14-21(32-4)15-13-19/h5-6,10-15,20H,7-9,16-18H2,1-4H3,(H,27,28)/t20-/m0/s1
InChIKeyLDCYLTZDQVXMAH-FQEVSTJZSA-N
MW450.58 g/mol
LogP5.29
Rot. Bonds6

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

tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 97168193) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID97168193
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nametert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2c(NC[C@@H]3CCCCN3C(=O)OC(C)(C)C)nc3ccccc32)cc1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-16-8-7-9-20(29)17-27-24-28-22-10-5-6-11-23(22)30(24)18-19-12-14-21(32-4)15-13-19/h5-6,10-15,20H,7-9,16-18H2,1-4H3,(H,27,28)/t20-/m0/s1
InChIKeyLDCYLTZDQVXMAH-FQEVSTJZSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71634609
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71634611
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 2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631787
tert-butyl (3R)-3-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176417
tert-butyl 2-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631783
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97173405
tert-butyl (3R)-3-[[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172298
tert-butyl 2-[[(3-chloroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (CID 97168193) is tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is COc1ccc(Cn2c(NC[C@@H]3CCCCN3C(=O)OC(C)(C)C)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is LDCYLTZDQVXMAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26(2,3)33-25(31)29-16-8-7-9-20(29)17-27-24-28-22-10-5-6-11-23(22)30(24)18-19-12-14-21(32-4)15-13-19/h5-6,10-15,20H,7-9,16-18H2,1-4H3,(H,27,28)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97168193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).