4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid

C16H24N2O3 — CID 65042895

IUPAC4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
SMILESCCC(CC)(CC)NC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H24N2O3/c1-5-16(6-2,7-3)18-15(21)17-13-9-8-12(14(19)20)10-11(13)4/h8-10H,5-7H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyXPHZIYIQAPFJBB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.78
Rot. Bonds6

About 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid

4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid (PubChem CID 65042895) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
PubChem CID65042895
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
SMILESCCC(CC)(CC)NC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H24N2O3/c1-5-16(6-2,7-3)18-15(21)17-13-9-8-12(14(19)20)10-11(13)4/h8-10H,5-7H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyXPHZIYIQAPFJBB-UHFFFAOYSA-N
XLogP3.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
CID 62634462
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
4-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylbenzoic acid
CID 62834340

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid (CID 65042895) is 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid is CCC(CC)(CC)NC(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid?
The InChIKey is XPHZIYIQAPFJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-16(6-2,7-3)18-15(21)17-13-9-8-12(14(19)20)10-11(13)4/h8-10H,5-7H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid?
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 65042895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).