tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C29H45N5O3 — CID 151390789

IUPACtert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)(C)C)nc23)CC1
InChIInChI=1S/C29H45N5O3/c1-28(2,3)26-31-23-12-9-11-22(24(23)32-26)25(35)30-18-20-13-16-33(17-14-20)19-21-10-7-8-15-34(21)27(36)37-29(4,5)6/h9,11-12,20-21H,7-8,10,13-19H2,1-6H3,(H,30,35)(H,31,32)
InChIKeyOUJYRJHAAPFGII-UHFFFAOYSA-N
MW511.71 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 151390789) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID151390789
Molecular FormulaC29H45N5O3
Molecular Weight511.71 g/mol
Exact Mass511.35
IUPAC Nametert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)(C)C)nc23)CC1
InChIInChI=1S/C29H45N5O3/c1-28(2,3)26-31-23-12-9-11-22(24(23)32-26)25(35)30-18-20-13-16-33(17-14-20)19-21-10-7-8-15-34(21)27(36)37-29(4,5)6/h9,11-12,20-21H,7-8,10,13-19H2,1-6H3,(H,30,35)(H,31,32)
InChIKeyOUJYRJHAAPFGII-UHFFFAOYSA-N
XLogP5.09
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 66940265
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 71714544
tert-butyl (2R)-2-[[3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 58190957
tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384758
methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 71712328
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl (2S)-2-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 95376646
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 87434008
2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 46932688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 151390789) is tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)(C)C)nc23)CC1.
What is the InChIKey of tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is OUJYRJHAAPFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-28(2,3)26-31-23-12-9-11-22(24(23)32-26)25(35)30-18-20-13-16-33(17-14-20)19-21-10-7-8-15-34(21)27(36)37-29(4,5)6/h9,11-12,20-21H,7-8,10,13-19H2,1-6H3,(H,30,35)(H,31,32).
What are the key properties of tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 511.71 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 151390789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).