2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide

C20H24FN3O3 — CID 146508072

IUPAC2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide
SMILESCc1ccc(O)c(C(=O)N/C(N)=N/CC(C)(C)O)c1-c1cccc(F)c1C
InChIInChI=1S/C20H24FN3O3/c1-11-8-9-15(25)17(16(11)13-6-5-7-14(21)12(13)2)18(26)24-19(22)23-10-20(3,4)27/h5-9,25,27H,10H2,1-4H3,(H3,22,23,24,26)
InChIKeyDWNICAGRMILHMD-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.63
Rot. Bonds4

About 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide

2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide (PubChem CID 146508072) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide
PubChem CID146508072
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide
SMILESCc1ccc(O)c(C(=O)N/C(N)=N/CC(C)(C)O)c1-c1cccc(F)c1C
InChIInChI=1S/C20H24FN3O3/c1-11-8-9-15(25)17(16(11)13-6-5-7-14(21)12(13)2)18(26)24-19(22)23-10-20(3,4)27/h5-9,25,27H,10H2,1-4H3,(H3,22,23,24,26)
InChIKeyDWNICAGRMILHMD-UHFFFAOYSA-N
XLogP2.63
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
CID 146508004
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide
CID 146508128
N-(3,3-dimethyl-2-oxobutyl)-2-fluoro-6-hydroxybenzamide
CID 104920518
2-fluoro-6-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 100615294
1-(3-fluoro-6-hydroxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84667468
5-(3-fluoro-2-methylphenyl)-2-methylphenol
CID 53218846
N-(4-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016993
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043668
methyl 2-[(2-fluoro-6-hydroxybenzoyl)amino]-2-methylpentanoate
CID 104918520
2-fluoro-6-hydroxybenzamide
CID 15219200
N-(2-amino-2-oxoethyl)-2-fluoro-6-hydroxybenzamide
CID 104917526
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016825

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide?
The IUPAC name of 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide (CID 146508072) is 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide is Cc1ccc(O)c(C(=O)N/C(N)=N/CC(C)(C)O)c1-c1cccc(F)c1C.
What is the InChIKey of 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide?
The InChIKey is DWNICAGRMILHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-11-8-9-15(25)17(16(11)13-6-5-7-14(21)12(13)2)18(26)24-19(22)23-10-20(3,4)27/h5-9,25,27H,10H2,1-4H3,(H3,22,23,24,26).
What are the key properties of 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide?
2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide has a molecular weight of 373.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 146508072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).