2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole

C16H21ClIN3 — CID 66081833

IUPAC2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole
SMILESCCN1CCC(Cn2c(C(C)Cl)nc3cc(I)ccc32)C1
InChIInChI=1S/C16H21ClIN3/c1-3-20-7-6-12(9-20)10-21-15-5-4-13(18)8-14(15)19-16(21)11(2)17/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3
InChIKeyWLVICRCBFUHWPA-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.28
Rot. Bonds4

About 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole

2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole (PubChem CID 66081833) has the molecular formula C16H21ClIN3 and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole
PubChem CID66081833
Molecular FormulaC16H21ClIN3
Molecular Weight417.72 g/mol
Exact Mass417.05
IUPAC Name2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole
SMILESCCN1CCC(Cn2c(C(C)Cl)nc3cc(I)ccc32)C1
InChIInChI=1S/C16H21ClIN3/c1-3-20-7-6-12(9-20)10-21-15-5-4-13(18)8-14(15)19-16(21)11(2)17/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3
InChIKeyWLVICRCBFUHWPA-UHFFFAOYSA-N
XLogP4.28
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.28
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole (CID 66081833) is 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole is CCN1CCC(Cn2c(C(C)Cl)nc3cc(I)ccc32)C1.
What is the InChIKey of 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole?
The InChIKey is WLVICRCBFUHWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClIN3/c1-3-20-7-6-12(9-20)10-21-15-5-4-13(18)8-14(15)19-16(21)11(2)17/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole?
2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole has a molecular weight of 417.72 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole is sourced from PubChem (CID 66081833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).