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

C25H32N4O2 — CID 71634994

IUPACtert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(Cn2c(N3CCN(C(=O)OC(C)(C)C)CC3C)nc3ccccc32)cc1
InChIInChI=1S/C25H32N4O2/c1-18-10-12-20(13-11-18)17-29-22-9-7-6-8-21(22)26-23(29)28-15-14-27(16-19(28)2)24(30)31-25(3,4)5/h6-13,19H,14-17H2,1-5H3
InChIKeyYNPRGFJVGVUNTN-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.84
Rot. Bonds3

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

tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate (PubChem CID 71634994) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate
PubChem CID71634994
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Nametert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(Cn2c(N3CCN(C(=O)OC(C)(C)C)CC3C)nc3ccccc32)cc1
InChIInChI=1S/C25H32N4O2/c1-18-10-12-20(13-11-18)17-29-22-9-7-6-8-21(22)26-23(29)28-15-14-27(16-19(28)2)24(30)31-25(3,4)5/h6-13,19H,14-17H2,1-5H3
InChIKeyYNPRGFJVGVUNTN-UHFFFAOYSA-N
XLogP4.84
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-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 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 71634452
tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 97177035
tert-butyl (3R)-3-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176417
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97166947
tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71630322
tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174156
tert-butyl (2S)-2-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97176418
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]amino]piperidine-1-carboxylate
CID 97171748
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate (CID 71634994) is tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate is Cc1ccc(Cn2c(N3CCN(C(=O)OC(C)(C)C)CC3C)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is YNPRGFJVGVUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-18-10-12-20(13-11-18)17-29-22-9-7-6-8-21(22)26-23(29)28-15-14-27(16-19(28)2)24(30)31-25(3,4)5/h6-13,19H,14-17H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71634994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).