[1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone

C21H21N3O2 — CID 167750239

IUPAC[1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone
SMILESCc1cccc(-n2cnc3cc(C(=O)N4CC5(CCCO5)C4)ccc32)c1
InChIInChI=1S/C21H21N3O2/c1-15-4-2-5-17(10-15)24-14-22-18-11-16(6-7-19(18)24)20(25)23-12-21(13-23)8-3-9-26-21/h2,4-7,10-11,14H,3,8-9,12-13H2,1H3
InChIKeyVECKEAXRVFBFKA-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.34
Rot. Bonds2

About [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone

[1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone (PubChem CID 167750239) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone.

Molecular Properties

Compound Name[1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone
PubChem CID167750239
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name[1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone
SMILESCc1cccc(-n2cnc3cc(C(=O)N4CC5(CCCO5)C4)ccc32)c1
InChIInChI=1S/C21H21N3O2/c1-15-4-2-5-17(10-15)24-14-22-18-11-16(6-7-19(18)24)20(25)23-12-21(13-23)8-3-9-26-21/h2,4-7,10-11,14H,3,8-9,12-13H2,1H3
InChIKeyVECKEAXRVFBFKA-UHFFFAOYSA-N
XLogP3.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)-(5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 97374277
[3-[(dimethylamino)methyl]azetidin-1-yl]-[1-(3-methylphenyl)benzimidazol-5-yl]methanone
CID 136553899
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-[1-(3-methylphenyl)benzimidazol-5-yl]methanone
CID 136553770
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97374282
[1-(3-chlorophenyl)benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 156810853
1-(3-methylphenyl)-N-propylbenzimidazole-5-carboxamide
CID 3279711
1-(3-methylphenyl)-N-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 86268678
[1-(4-tert-butylphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 71307830
N-[(4-fluorophenyl)methyl]-2-[1-[1-(3-methylphenyl)benzimidazole-5-carbonyl]piperidin-3-yl]acetamide
CID 166375521
1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
CID 3614186
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]methanone
CID 4671505
3-(2-methoxyphenyl)-1-[1-(3-methylphenyl)benzimidazol-5-yl]propan-1-one
CID 158587879

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The IUPAC name of [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone (CID 167750239) is [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone.
What is the SMILES notation for [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The canonical SMILES for [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone is Cc1cccc(-n2cnc3cc(C(=O)N4CC5(CCCO5)C4)ccc32)c1.
What is the InChIKey of [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The InChIKey is VECKEAXRVFBFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-4-2-5-17(10-15)24-14-22-18-11-16(6-7-19(18)24)20(25)23-12-21(13-23)8-3-9-26-21/h2,4-7,10-11,14H,3,8-9,12-13H2,1H3.
What are the key properties of [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
[1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)benzimidazol-5-yl]-(5-oxa-2-azaspiro[3.4]octan-2-yl)methanone is sourced from PubChem (CID 167750239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).