ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate

C19H25IN2O2 — CID 138602014

IUPACethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C3(CCCI)CCCCC3)[nH]c2c1
InChIInChI=1S/C19H25IN2O2/c1-2-24-17(23)14-7-8-15-16(13-14)22-18(21-15)19(11-6-12-20)9-4-3-5-10-19/h7-8,13H,2-6,9-12H2,1H3,(H,21,22)
InChIKeyLZOOYTNKEFVRQP-UHFFFAOYSA-N
MW440.33 g/mol
LogP5.16
Rot. Bonds6

About ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate

ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138602014) has the molecular formula C19H25IN2O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate
PubChem CID138602014
Molecular FormulaC19H25IN2O2
Molecular Weight440.33 g/mol
Exact Mass440.10
IUPAC Nameethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C3(CCCI)CCCCC3)[nH]c2c1
InChIInChI=1S/C19H25IN2O2/c1-2-24-17(23)14-7-8-15-16(13-14)22-18(21-15)19(11-6-12-20)9-4-3-5-10-19/h7-8,13H,2-6,9-12H2,1H3,(H,21,22)
InChIKeyLZOOYTNKEFVRQP-UHFFFAOYSA-N
XLogP5.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate
CID 81431080
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
2-(1-ethylcyclopentyl)-3H-benzimidazol-5-ol
CID 81432326
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
CID 82563145
ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate
CID 157336408
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate (CID 138602014) is ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(C3(CCCI)CCCCC3)[nH]c2c1.
What is the InChIKey of ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is LZOOYTNKEFVRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IN2O2/c1-2-24-17(23)14-7-8-15-16(13-14)22-18(21-15)19(11-6-12-20)9-4-3-5-10-19/h7-8,13H,2-6,9-12H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 440.33 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-iodopropyl)cyclohexyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138602014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).