2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid

C15H22N2O4 — CID 63112547

IUPAC2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid
SMILESCCOCC(C)NC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-21-8-11(4)16-15(20)17-13-10(3)6-9(2)7-12(13)14(18)19/h6-7,11H,5,8H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyQINNSXDKTVNTFP-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.55
Rot. Bonds6

About 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid

2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid (PubChem CID 63112547) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid
PubChem CID63112547
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid
SMILESCCOCC(C)NC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-21-8-11(4)16-15(20)17-13-10(3)6-9(2)7-12(13)14(18)19/h6-7,11H,5,8H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyQINNSXDKTVNTFP-UHFFFAOYSA-N
XLogP2.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
2-(1-ethoxypropan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111357
2-(1-ethoxypropan-2-ylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429008
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
1-(2-chloro-4,6-dimethylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928207
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
3,5-dimethyl-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687474
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid (CID 63112547) is 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid is CCOCC(C)NC(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid?
The InChIKey is QINNSXDKTVNTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-21-8-11(4)16-15(20)17-13-10(3)6-9(2)7-12(13)14(18)19/h6-7,11H,5,8H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid?
2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxypropan-2-ylcarbamoylamino)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 63112547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).