[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate

C41H43N5O2 — CID 73292382

IUPAC[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
SMILESO=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C41H43N5O2/c47-40(33-24-26-44(27-25-33)41-43-34-20-10-12-22-36(34)45(41)28-30-14-4-1-5-15-30)48-29-38(31-16-6-2-7-17-31)46-37-23-13-11-21-35(37)42-39(46)32-18-8-3-9-19-32/h1,3-5,8-15,18-23,31,33,38H,2,6-7,16-17,24-29H2
InChIKeyZLDADYIDLCGGQR-UHFFFAOYSA-N
MW637.83 g/mol
LogP8.68
Rot. Bonds9

About [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate

[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate (PubChem CID 73292382) has the molecular formula C41H43N5O2 and a molecular weight of 637.83 g/mol. Its IUPAC name is [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
PubChem CID73292382
Molecular FormulaC41H43N5O2
Molecular Weight637.83 g/mol
Exact Mass637.34
IUPAC Name[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
SMILESO=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C41H43N5O2/c47-40(33-24-26-44(27-25-33)41-43-34-20-10-12-22-36(34)45(41)28-30-14-4-1-5-15-30)48-29-38(31-16-6-2-7-17-31)46-37-23-13-11-21-35(37)42-39(46)32-18-8-3-9-19-32/h1,3-5,8-15,18-23,31,33,38H,2,6-7,16-17,24-29H2
InChIKeyZLDADYIDLCGGQR-UHFFFAOYSA-N
XLogP8.68
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate (CID 73292382) is [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate is O=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The InChIKey is ZLDADYIDLCGGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O2/c47-40(33-24-26-44(27-25-33)41-43-34-20-10-12-22-36(34)45(41)28-30-14-4-1-5-15-30)48-29-38(31-16-6-2-7-17-31)46-37-23-13-11-21-35(37)42-39(46)32-18-8-3-9-19-32/h1,3-5,8-15,18-23,31,33,38H,2,6-7,16-17,24-29H2.
What are the key properties of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate has a molecular weight of 637.83 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 73292382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).