4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid

C16H22N2O5 — CID 122020841

IUPAC4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCCOC(=O)CC(C)N(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O5/c1-4-23-14(19)9-11(2)18(3)16(22)17-10-12-5-7-13(8-6-12)15(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyJDMXTRFBVNYKCZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.87
Rot. Bonds7

About 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid

4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 122020841) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID122020841
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCCOC(=O)CC(C)N(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O5/c1-4-23-14(19)9-11(2)18(3)16(22)17-10-12-5-7-13(8-6-12)15(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyJDMXTRFBVNYKCZ-UHFFFAOYSA-N
XLogP1.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
CID 122021066
4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019912
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 81038080
4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid
CID 122033089
4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
CID 119165475
4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
CID 58001298
4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid (CID 122020841) is 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid is CCOC(=O)CC(C)N(C)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is JDMXTRFBVNYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-23-14(19)9-11(2)18(3)16(22)17-10-12-5-7-13(8-6-12)15(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid?
4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).