tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate

C25H30Cl2N4O2 — CID 71647026

IUPACtert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN(c2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C25H30Cl2N4O2/c1-25(2,3)33-24(32)29(4)19-8-7-13-30(16-19)23-28-21-9-5-6-10-22(21)31(23)15-17-14-18(26)11-12-20(17)27/h5-6,9-12,14,19H,7-8,13,15-16H2,1-4H3
InChIKeyWWFNJMCOAYVOSL-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.23
Rot. Bonds4

About tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 71647026) has the molecular formula C25H30Cl2N4O2 and a molecular weight of 489.45 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
PubChem CID71647026
Molecular FormulaC25H30Cl2N4O2
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Nametert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN(c2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C25H30Cl2N4O2/c1-25(2,3)33-24(32)29(4)19-8-7-13-30(16-19)23-28-21-9-5-6-10-22(21)31(23)15-17-14-18(26)11-12-20(17)27/h5-6,9-12,14,19H,7-8,13,15-16H2,1-4H3
InChIKeyWWFNJMCOAYVOSL-UHFFFAOYSA-N
XLogP6.23
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate (CID 71647026) is tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCN(c2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is WWFNJMCOAYVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2/c1-25(2,3)33-24(32)29(4)19-8-7-13-30(16-19)23-28-21-9-5-6-10-22(21)31(23)15-17-14-18(26)11-12-20(17)27/h5-6,9-12,14,19H,7-8,13,15-16H2,1-4H3.
What are the key properties of tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 489.45 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 71647026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).