2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid

C16H24N2O3 — CID 65042747

IUPAC2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
SMILESCCC(CC)(CC)NC(=O)Nc1cccc(C)c1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-5-16(6-2,7-3)18-15(21)17-12-10-8-9-11(4)13(12)14(19)20/h8-10H,5-7H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeySETASCHZEBTBQC-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.78
Rot. Bonds6

About 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid

2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid (PubChem CID 65042747) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
PubChem CID65042747
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
SMILESCCC(CC)(CC)NC(=O)Nc1cccc(C)c1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-5-16(6-2,7-3)18-15(21)17-12-10-8-9-11(4)13(12)14(19)20/h8-10H,5-7H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeySETASCHZEBTBQC-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

2-acetamido-6-methylbenzoic acid
CID 2801400
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927
2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
CID 64676890
2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216351
2-[(2,3-dihydroxybenzoyl)amino]-6-methylbenzoic acid
CID 114343361
2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
CID 113478026
2-[(3,5-dibromobenzoyl)amino]-6-methylbenzoic acid
CID 107971461
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517637

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid?
The IUPAC name of 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid (CID 65042747) is 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid.
What is the SMILES notation for 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid?
The canonical SMILES for 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid is CCC(CC)(CC)NC(=O)Nc1cccc(C)c1C(=O)O.
What is the InChIKey of 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid?
The InChIKey is SETASCHZEBTBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-16(6-2,7-3)18-15(21)17-12-10-8-9-11(4)13(12)14(19)20/h8-10H,5-7H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid?
2-(3-ethylpentan-3-ylcarbamoylamino)-6-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 2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid is sourced from PubChem (CID 65042747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).