2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid

C15H21NO4 — CID 103429008

IUPAC2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCCOCC(C)NC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-5-20-8-11(4)16-14(17)12-9(2)6-7-10(3)13(12)15(18)19/h6-7,11H,5,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyFJKBRAYQWCZVQZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.16
Rot. Bonds6

About 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid

2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid (PubChem CID 103429008) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid
PubChem CID103429008
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid
SMILESCCOCC(C)NC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-5-20-8-11(4)16-14(17)12-9(2)6-7-10(3)13(12)15(18)19/h6-7,11H,5,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyFJKBRAYQWCZVQZ-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-ethoxypropan-2-yl)benzamide
CID 47903637
N-(1-ethoxypropan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 107027091
N-(1-ethoxypropan-2-yl)-4-iodobenzamide
CID 47903616
N-(1-ethoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82828956
(2S)-2-(1-ethoxypropan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 103998243
N-(1-ethoxypropan-2-yl)-5-methyl-2-(propylamino)benzamide
CID 62510998
2-[2-(1-ethoxypropan-2-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79331225
5-(1-ethoxypropan-2-ylcarbamoyl)furan-3-carboxylic acid
CID 104607428
2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 63112547
N-(1-ethoxypropan-2-yl)-2-iodobenzamide
CID 47903574
5-bromo-N-(1-ethoxypropan-2-yl)furan-2-carboxamide
CID 47903591
3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
CID 104852582

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid (CID 103429008) is 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid is CCOCC(C)NC(=O)c1c(C)ccc(C)c1C(=O)O.
What is the InChIKey of 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid?
The InChIKey is FJKBRAYQWCZVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-20-8-11(4)16-14(17)12-9(2)6-7-10(3)13(12)15(18)19/h6-7,11H,5,8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid?
2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).