4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol

C20H22FN3O3 — CID 170036486

IUPAC4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
SMILESCCNc1ccc2c(c1)nc(-c1cc(C)c(O)c(O)c1F)n2C1(C)COC1
InChIInChI=1S/C20H22FN3O3/c1-4-22-12-5-6-15-14(8-12)23-19(24(15)20(3)9-27-10-20)13-7-11(2)17(25)18(26)16(13)21/h5-8,22,25-26H,4,9-10H2,1-3H3
InChIKeyVYZNBPMDFCAWCY-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.74
Rot. Bonds4

About 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol

4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol (PubChem CID 170036486) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
PubChem CID170036486
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
SMILESCCNc1ccc2c(c1)nc(-c1cc(C)c(O)c(O)c1F)n2C1(C)COC1
InChIInChI=1S/C20H22FN3O3/c1-4-22-12-5-6-15-14(8-12)23-19(24(15)20(3)9-27-10-20)13-7-11(2)17(25)18(26)16(13)21/h5-8,22,25-26H,4,9-10H2,1-3H3
InChIKeyVYZNBPMDFCAWCY-UHFFFAOYSA-N
XLogP3.74
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036476
4-[6-ethyl-3-(3-methyloxetan-3-yl)imidazo[4,5-c]pyridin-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036425
3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
CID 168854482
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 162531160
N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530836
2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
CID 162530922
2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide
CID 162530892
4-N-ethyl-2-methylbenzene-1,4-diamine;oxirane
CID 88803762
methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
CID 115248582
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
ethyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
CID 4897177
4-(ethylamino)-2-fluorophenol
CID 64793889

Frequently Asked Questions

What is the IUPAC name of 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol?
The IUPAC name of 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol (CID 170036486) is 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol.
What is the SMILES notation for 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol?
The canonical SMILES for 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol is CCNc1ccc2c(c1)nc(-c1cc(C)c(O)c(O)c1F)n2C1(C)COC1.
What is the InChIKey of 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol?
The InChIKey is VYZNBPMDFCAWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-4-22-12-5-6-15-14(8-12)23-19(24(15)20(3)9-27-10-20)13-7-11(2)17(25)18(26)16(13)21/h5-8,22,25-26H,4,9-10H2,1-3H3.
What are the key properties of 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol?
4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol has a molecular weight of 371.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol is sourced from PubChem (CID 170036486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).