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

C15H21FN2O3 — CID 65042599

IUPAC3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
SMILESCCC(CC)(CC)NC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-4-15(5-2,6-3)18-14(21)17-12-9-10(13(19)20)7-8-11(12)16/h7-9H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyNXMKVCXIFGOBKV-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.61
Rot. Bonds6

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

3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid (PubChem CID 65042599) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
PubChem CID65042599
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
SMILESCCC(CC)(CC)NC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-4-15(5-2,6-3)18-14(21)17-12-9-10(13(19)20)7-8-11(12)16/h7-9H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyNXMKVCXIFGOBKV-UHFFFAOYSA-N
XLogP3.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111925894
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid
CID 120530218
1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 62521942
4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480302
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
CID 65225321
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid (CID 65042599) is 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid is CCC(CC)(CC)NC(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid?
The InChIKey is NXMKVCXIFGOBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-15(5-2,6-3)18-14(21)17-12-9-10(13(19)20)7-8-11(12)16/h7-9H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid?
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 65042599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).