tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane

C26H31ClN4O2 — CID 143699084

IUPACtert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C#N)(c2nc3c(-c4ccccc4)cc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C24H25ClN4O2.C2H6/c1-23(2,3)31-22(30)29-11-9-24(15-26,10-12-29)21-27-19-14-17(25)13-18(20(19)28-21)16-7-5-4-6-8-16;1-2/h4-8,13-14H,9-12H2,1-3H3,(H,27,28);1-2H3
InChIKeyGBIIELPFXLNGFU-UHFFFAOYSA-N
MW467.01 g/mol
LogP6.70
Rot. Bonds2

About tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane

tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane (PubChem CID 143699084) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane
PubChem CID143699084
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Nametert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C#N)(c2nc3c(-c4ccccc4)cc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C24H25ClN4O2.C2H6/c1-23(2,3)31-22(30)29-11-9-24(15-26,10-12-29)21-27-19-14-17(25)13-18(20(19)28-21)16-7-5-4-6-8-16;1-2/h4-8,13-14H,9-12H2,1-3H3,(H,27,28);1-2H3
InChIKeyGBIIELPFXLNGFU-UHFFFAOYSA-N
XLogP6.70
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate
CID 143699079
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 146471062
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl 5-hydroxyspiro[benzo[c]fluorene-7,4'-piperidine]-1'-carboxylate
CID 20721538
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
CID 134432038
tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68662656
tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile
CID 160790682
tert-butyl 3-cyanospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70344591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane (CID 143699084) is tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(C#N)(c2nc3c(-c4ccccc4)cc(Cl)cc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane?
The InChIKey is GBIIELPFXLNGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2.C2H6/c1-23(2,3)31-22(30)29-11-9-24(15-26,10-12-29)21-27-19-14-17(25)13-18(20(19)28-21)16-7-5-4-6-8-16;1-2/h4-8,13-14H,9-12H2,1-3H3,(H,27,28);1-2H3.
What are the key properties of tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane?
tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane has a molecular weight of 467.01 g/mol, XLogP of 6.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane is sourced from PubChem (CID 143699084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).