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

C25H31ClN4O2 — CID 97174414

IUPACtert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3n2Cc2ccccc2Cl)C1
InChIInChI=1S/C25H31ClN4O2/c1-25(2,3)32-24(31)27-15-18-9-8-14-29(16-18)23-28-21-12-6-7-13-22(21)30(23)17-19-10-4-5-11-20(19)26/h4-7,10-13,18H,8-9,14-17H2,1-3H3,(H,27,31)/t18-/m1/s1
InChIKeyVYYDOCUYQFCGQI-GOSISDBHSA-N
MW455.00 g/mol
LogP5.48
Rot. Bonds5

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

tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 97174414) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
PubChem CID97174414
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Nametert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3n2Cc2ccccc2Cl)C1
InChIInChI=1S/C25H31ClN4O2/c1-25(2,3)32-24(31)27-15-18-9-8-14-29(16-18)23-28-21-12-6-7-13-22(21)30(23)17-19-10-4-5-11-20(19)26/h4-7,10-13,18H,8-9,14-17H2,1-3H3,(H,27,31)/t18-/m1/s1
InChIKeyVYYDOCUYQFCGQI-GOSISDBHSA-N
XLogP5.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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
tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174396
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
tert-butyl N-[[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174399
tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
CID 71647026
tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
CID 97166954
tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
CID 97176595
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97168181
tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174166
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate (CID 97174414) is tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3n2Cc2ccccc2Cl)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?
The InChIKey is VYYDOCUYQFCGQI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-25(2,3)32-24(31)27-15-18-9-8-14-29(16-18)23-28-21-12-6-7-13-22(21)30(23)17-19-10-4-5-11-20(19)26/h4-7,10-13,18H,8-9,14-17H2,1-3H3,(H,27,31)/t18-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 455.00 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).