[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone

C21H23N3O — CID 90505686

IUPAC[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C21H23N3O/c1-21(2,3)16-10-8-14(9-11-16)20(25)24-12-15(13-24)19-22-17-6-4-5-7-18(17)23-19/h4-11,15H,12-13H2,1-3H3,(H,22,23)
InChIKeyLTPONCXSMLUGTL-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.10
Rot. Bonds2

About [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone

[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 90505686) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID90505686
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C21H23N3O/c1-21(2,3)16-10-8-14(9-11-16)20(25)24-12-15(13-24)19-22-17-6-4-5-7-18(17)23-19/h4-11,15H,12-13H2,1-3H3,(H,22,23)
InChIKeyLTPONCXSMLUGTL-UHFFFAOYSA-N
XLogP4.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-tert-butylpyrrol-3-yl)methanone
CID 90651979
4-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 90505752
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1H-indol-5-yl)methanone
CID 90505803
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
CID 46852471
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(3-hydroxyphenyl)methanone
CID 155947898
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505895
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 90505795
[(3S)-3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51137015

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone (CID 90505686) is [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is LTPONCXSMLUGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-21(2,3)16-10-8-14(9-11-16)20(25)24-12-15(13-24)19-22-17-6-4-5-7-18(17)23-19/h4-11,15H,12-13H2,1-3H3,(H,22,23).
What are the key properties of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone?
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 333.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 90505686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).