4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid

C13H17ClN2O3 — CID 61189022

IUPAC4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(CC)NC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(12(17)18)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyWPSCHLXAMQIXJK-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.35
Rot. Bonds5

About 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid

4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid (PubChem CID 61189022) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
PubChem CID61189022
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(CC)NC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(12(17)18)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyWPSCHLXAMQIXJK-UHFFFAOYSA-N
XLogP3.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627
1-(1-aminobutan-2-yl)-3-(2,5-dichlorophenyl)urea
CID 65193306
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61200648
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943463

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid (CID 61189022) is 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid is CCC(CC)NC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is WPSCHLXAMQIXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(12(17)18)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid?
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61189022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).