3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one

C19H18IN3O2 — CID 166828737

IUPAC3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
SMILESO=C1CCCN1Cc1ccc(Cn2c(=O)[nH]c3ccccc32)cc1I
InChIInChI=1S/C19H18IN3O2/c20-15-10-13(7-8-14(15)12-22-9-3-6-18(22)24)11-23-17-5-2-1-4-16(17)21-19(23)25/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,21,25)
InChIKeyDZBIQFIYIACXJJ-UHFFFAOYSA-N
MW447.28 g/mol
LogP3.10
Rot. Bonds4

About 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one

3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one (PubChem CID 166828737) has the molecular formula C19H18IN3O2 and a molecular weight of 447.28 g/mol. Its IUPAC name is 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
PubChem CID166828737
Molecular FormulaC19H18IN3O2
Molecular Weight447.28 g/mol
Exact Mass447.04
IUPAC Name3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
SMILESO=C1CCCN1Cc1ccc(Cn2c(=O)[nH]c3ccccc32)cc1I
InChIInChI=1S/C19H18IN3O2/c20-15-10-13(7-8-14(15)12-22-9-3-6-18(22)24)11-23-17-5-2-1-4-16(17)21-19(23)25/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,21,25)
InChIKeyDZBIQFIYIACXJJ-UHFFFAOYSA-N
XLogP3.10
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
CID 166828679
1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one
CID 166828604
tert-butyl 2-oxo-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzimidazole-1-carboxylate;3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
CID 175876753
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
3-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 4681038
3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one
CID 755579
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
CID 164596581
2-[3-[(2-oxo-3H-benzimidazol-1-yl)methyl]phenyl]-N-pyridin-3-ylacetamide
CID 166828786
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088
4-[(2-oxopyrrolidin-1-yl)methyl]-3-phenylmethoxybenzoic acid
CID 118454086
N-[[4-[(2-oxo-3H-benzimidazol-1-yl)methyl]phenyl]methyl]methanesulfonamide
CID 163926569

Frequently Asked Questions

What is the IUPAC name of 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one (CID 166828737) is 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one is O=C1CCCN1Cc1ccc(Cn2c(=O)[nH]c3ccccc32)cc1I.
What is the InChIKey of 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one?
The InChIKey is DZBIQFIYIACXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O2/c20-15-10-13(7-8-14(15)12-22-9-3-6-18(22)24)11-23-17-5-2-1-4-16(17)21-19(23)25/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,21,25).
What are the key properties of 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one?
3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one has a molecular weight of 447.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-iodo-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 166828737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).