[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone

C22H23N3O3 — CID 136554130

IUPAC[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone
SMILESCOc1ccccc1Cn1cnc2cc(C(=O)N3CCC4(COC4)C3)ccc21
InChIInChI=1S/C22H23N3O3/c1-27-20-5-3-2-4-17(20)11-25-15-23-18-10-16(6-7-19(18)25)21(26)24-9-8-22(12-24)13-28-14-22/h2-7,10,15H,8-9,11-14H2,1H3
InChIKeyMKEBVFXVKYXLPQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.96
Rot. Bonds4

About [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone

[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone (PubChem CID 136554130) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone
PubChem CID136554130
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone
SMILESCOc1ccccc1Cn1cnc2cc(C(=O)N3CCC4(COC4)C3)ccc21
InChIInChI=1S/C22H23N3O3/c1-27-20-5-3-2-4-17(20)11-25-15-23-18-10-16(6-7-19(18)25)21(26)24-9-8-22(12-24)13-28-14-22/h2-7,10,15H,8-9,11-14H2,1H3
InChIKeyMKEBVFXVKYXLPQ-UHFFFAOYSA-N
XLogP2.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 167917392
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone
CID 166344742
[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate
CID 155968389
(6-methoxynaphthalen-2-yl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69428040
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[3-(oxan-4-yl)imidazo[4,5-b]pyridin-6-yl]methanone
CID 176500900
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
[2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyrazin-2-ylmethanone
CID 3233419
[3,5-bis(trifluoromethyl)phenyl]-[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234615
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]methanone
CID 4671505
1-[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233425

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone?
The IUPAC name of [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone (CID 136554130) is [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone.
What is the SMILES notation for [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone?
The canonical SMILES for [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone is COc1ccccc1Cn1cnc2cc(C(=O)N3CCC4(COC4)C3)ccc21.
What is the InChIKey of [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone?
The InChIKey is MKEBVFXVKYXLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-20-5-3-2-4-17(20)11-25-15-23-18-10-16(6-7-19(18)25)21(26)24-9-8-22(12-24)13-28-14-22/h2-7,10,15H,8-9,11-14H2,1H3.
What are the key properties of [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone?
[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone has a molecular weight of 377.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone is sourced from PubChem (CID 136554130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).