4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid

C15H22N2O4 — CID 81038080

IUPAC4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCC(C)OCCN(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-11(2)21-9-8-17(3)15(20)16-10-12-4-6-13(7-5-12)14(18)19/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQPJIFNWIZSDGMG-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.95
Rot. Bonds7

About 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid

4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 81038080) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID81038080
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCC(C)OCCN(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-11(2)21-9-8-17(3)15(20)16-10-12-4-6-13(7-5-12)14(18)19/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQPJIFNWIZSDGMG-UHFFFAOYSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217
3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81035451
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
3-ethyl-1-methyl-1-(2-propan-2-yloxyethyl)urea
CID 115698202
4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020841
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
5-[methyl(2-propan-2-yloxyethyl)carbamoyl]pyridine-2-carboxylic acid
CID 80710135

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid (CID 81038080) is 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid is CC(C)OCCN(C)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is QPJIFNWIZSDGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(2)21-9-8-17(3)15(20)16-10-12-4-6-13(7-5-12)14(18)19/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 81038080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).