[3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate

C38H39N5O2 — CID 90644521

IUPAC[3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
SMILESCC(C)C(COC(=O)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1)n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C38H39N5O2/c1-27(2)35(43-34-20-12-10-18-32(34)39-36(43)29-15-7-4-8-16-29)26-45-37(44)30-21-23-41(24-22-30)38-40-31-17-9-11-19-33(31)42(38)25-28-13-5-3-6-14-28/h3-20,27,30,35H,21-26H2,1-2H3
InChIKeyLZRNGISDTHAYNF-UHFFFAOYSA-N
MW597.76 g/mol
LogP7.76
Rot. Bonds9

About [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate

[3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate (PubChem CID 90644521) has the molecular formula C38H39N5O2 and a molecular weight of 597.76 g/mol. Its IUPAC name is [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
PubChem CID90644521
Molecular FormulaC38H39N5O2
Molecular Weight597.76 g/mol
Exact Mass597.31
IUPAC Name[3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
SMILESCC(C)C(COC(=O)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1)n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C38H39N5O2/c1-27(2)35(43-34-20-12-10-18-32(34)39-36(43)29-15-7-4-8-16-29)26-45-37(44)30-21-23-41(24-22-30)38-40-31-17-9-11-19-33(31)42(38)25-28-13-5-3-6-14-28/h3-20,27,30,35H,21-26H2,1-2H3
InChIKeyLZRNGISDTHAYNF-UHFFFAOYSA-N
XLogP7.76
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate (CID 90644521) is [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate is CC(C)C(COC(=O)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1)n1c(-c2ccccc2)nc2ccccc21.
What is the InChIKey of [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The InChIKey is LZRNGISDTHAYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O2/c1-27(2)35(43-34-20-12-10-18-32(34)39-36(43)29-15-7-4-8-16-29)26-45-37(44)30-21-23-41(24-22-30)38-40-31-17-9-11-19-33(31)42(38)25-28-13-5-3-6-14-28/h3-20,27,30,35H,21-26H2,1-2H3.
What are the key properties of [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
[3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate has a molecular weight of 597.76 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2-phenylbenzimidazol-1-yl)butyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 90644521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).