[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C25H27N3O3 — CID 4834729

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)NCCC3=CCCCC3)ccc2n1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-18-27-22-16-20(12-13-23(22)28(18)21-10-6-3-7-11-21)25(30)31-17-24(29)26-15-14-19-8-4-2-5-9-19/h3,6-8,10-13,16H,2,4-5,9,14-15,17H2,1H3,(H,26,29)
InChIKeyWVEBPODKUPUGCW-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.50
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 4834729) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID4834729
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)NCCC3=CCCCC3)ccc2n1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-18-27-22-16-20(12-13-23(22)28(18)21-10-6-3-7-11-21)25(30)31-17-24(29)26-15-14-19-8-4-2-5-9-19/h3,6-8,10-13,16H,2,4-5,9,14-15,17H2,1H3,(H,26,29)
InChIKeyWVEBPODKUPUGCW-UHFFFAOYSA-N
XLogP4.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 4834729) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OCC(=O)NCCC3=CCCCC3)ccc2n1-c1ccccc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is WVEBPODKUPUGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-27-22-16-20(12-13-23(22)28(18)21-10-6-3-7-11-21)25(30)31-17-24(29)26-15-14-19-8-4-2-5-9-19/h3,6-8,10-13,16H,2,4-5,9,14-15,17H2,1H3,(H,26,29).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4834729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).