tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate

C26H31N5O2 — CID 71632313

IUPACtert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2nc3ccccc3n2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)28-16-21-7-6-14-30(17-21)24-29-22-8-4-5-9-23(22)31(24)18-20-12-10-19(15-27)11-13-20/h4-5,8-13,21H,6-7,14,16-18H2,1-3H3,(H,28,32)
InChIKeyBHCOJNWKYPOUEM-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 71632313) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
PubChem CID71632313
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nametert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2nc3ccccc3n2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)28-16-21-7-6-14-30(17-21)24-29-22-8-4-5-9-23(22)31(24)18-20-12-10-19(15-27)11-13-20/h4-5,8-13,21H,6-7,14,16-18H2,1-3H3,(H,28,32)
InChIKeyBHCOJNWKYPOUEM-UHFFFAOYSA-N
XLogP4.70
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174396
tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174414
tert-butyl N-[[(3S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174413
tert-butyl N-[[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174399
tert-butyl N-[[(3S)-1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174397
tert-butyl N-[[(3S)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174391
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97168181
tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174156
tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174152
tert-butyl N-[[(2S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
CID 97174261
tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97166947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate (CID 71632313) is tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(c2nc3ccccc3n2Cc2ccc(C#N)cc2)C1.
What is the InChIKey of tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?
The InChIKey is BHCOJNWKYPOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)28-16-21-7-6-14-30(17-21)24-29-22-8-4-5-9-23(22)31(24)18-20-12-10-19(15-27)11-13-20/h4-5,8-13,21H,6-7,14,16-18H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 445.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 71632313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).