[2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C29H35N3O3 — CID 23943749

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)N(C4CCCCC4)C4CCCCC4)cc3[nH]2)cc1
InChIInChI=1S/C29H35N3O3/c1-20-12-14-21(15-13-20)28-30-25-17-16-22(18-26(25)31-28)29(34)35-19-27(33)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h12-18,23-24H,2-11,19H2,1H3,(H,30,31)
InChIKeyOEOPIDADDYPVFN-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.19
Rot. Bonds6

About [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23943749) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23943749
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)N(C4CCCCC4)C4CCCCC4)cc3[nH]2)cc1
InChIInChI=1S/C29H35N3O3/c1-20-12-14-21(15-13-20)28-30-25-17-16-22(18-26(25)31-28)29(34)35-19-27(33)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h12-18,23-24H,2-11,19H2,1H3,(H,30,31)
InChIKeyOEOPIDADDYPVFN-UHFFFAOYSA-N
XLogP6.19
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23943749) is [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)N(C4CCCCC4)C4CCCCC4)cc3[nH]2)cc1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is OEOPIDADDYPVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20-12-14-21(15-13-20)28-30-25-17-16-22(18-26(25)31-28)29(34)35-19-27(33)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h12-18,23-24H,2-11,19H2,1H3,(H,30,31).
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).