2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole

C18H17IN2O — CID 91682457

IUPAC2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
SMILESIc1cccc(-c2nc3cc(CN4CCCC4)ccc3o2)c1
InChIInChI=1S/C18H17IN2O/c19-15-5-3-4-14(11-15)18-20-16-10-13(6-7-17(16)22-18)12-21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2
InChIKeyIIMYUDCYPFABDJ-UHFFFAOYSA-N
MW404.25 g/mol
LogP4.70
Rot. Bonds3

About 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole

2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole (PubChem CID 91682457) has the molecular formula C18H17IN2O and a molecular weight of 404.25 g/mol. Its IUPAC name is 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
PubChem CID91682457
Molecular FormulaC18H17IN2O
Molecular Weight404.25 g/mol
Exact Mass404.04
IUPAC Name2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
SMILESIc1cccc(-c2nc3cc(CN4CCCC4)ccc3o2)c1
InChIInChI=1S/C18H17IN2O/c19-15-5-3-4-14(11-15)18-20-16-10-13(6-7-17(16)22-18)12-21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2
InChIKeyIIMYUDCYPFABDJ-UHFFFAOYSA-N
XLogP4.70
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968142
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 91682473
2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682494
2-(3-chlorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682488
2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968200
5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole
CID 99968239
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
CID 83949534
N-hydroxy-2-[3-(piperidin-1-ylmethyl)phenyl]-1,3-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 129283821
2-(3-iodophenyl)-[1,3]oxazolo[4,5-c]pyridine
CID 91677478

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole (CID 91682457) is 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole is Ic1cccc(-c2nc3cc(CN4CCCC4)ccc3o2)c1.
What is the InChIKey of 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is IIMYUDCYPFABDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O/c19-15-5-3-4-14(11-15)18-20-16-10-13(6-7-17(16)22-18)12-21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2.
What are the key properties of 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole?
2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole has a molecular weight of 404.25 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 91682457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).