2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid

C22H27FN2O4 — CID 90462639

IUPAC2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)N(C)CCOc1ccc(F)cc1C(C)(C)C
InChIInChI=1S/C22H27FN2O4/c1-14-7-6-8-16(20(26)27)19(14)24-21(28)25(5)11-12-29-18-10-9-15(23)13-17(18)22(2,3)4/h6-10,13H,11-12H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyRILKFDNCTIOBAL-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.67
Rot. Bonds6

About 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid

2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid (PubChem CID 90462639) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid
PubChem CID90462639
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)N(C)CCOc1ccc(F)cc1C(C)(C)C
InChIInChI=1S/C22H27FN2O4/c1-14-7-6-8-16(20(26)27)19(14)24-21(28)25(5)11-12-29-18-10-9-15(23)13-17(18)22(2,3)4/h6-10,13H,11-12H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyRILKFDNCTIOBAL-UHFFFAOYSA-N
XLogP4.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid with MolForge

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Related Compounds

2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63858814
3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid
CID 81499070
2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 16771478
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61195133
3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662729
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81037873
1-methyl-1-[2-(2-methylphenoxy)ethyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56505146
2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid
CID 18803400
4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62994916
4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024082
3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
CID 78839338

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid?
The IUPAC name of 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid (CID 90462639) is 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)N(C)CCOc1ccc(F)cc1C(C)(C)C.
What is the InChIKey of 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid?
The InChIKey is RILKFDNCTIOBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-14-7-6-8-16(20(26)27)19(14)24-21(28)25(5)11-12-29-18-10-9-15(23)13-17(18)22(2,3)4/h6-10,13H,11-12H2,1-5H3,(H,24,28)(H,26,27).
What are the key properties of 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid?
2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid has a molecular weight of 402.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 90462639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).