4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid

C14H19ClN2O3 — CID 61200648

IUPAC4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
SMILESCCC(CC)N(C)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-10(5-2)17(3)14(20)16-12-8-9(13(18)19)6-7-11(12)15/h6-8,10H,4-5H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyBXQQPOVBIOAJTC-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.69
Rot. Bonds5

About 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid

4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid (PubChem CID 61200648) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
PubChem CID61200648
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
SMILESCCC(CC)N(C)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-10(5-2)17(3)14(20)16-12-8-9(13(18)19)6-7-11(12)15/h6-8,10H,4-5H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyBXQQPOVBIOAJTC-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61196212
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
3-chloro-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986669
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid (CID 61200648) is 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid is CCC(CC)N(C)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
The InChIKey is BXQQPOVBIOAJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-10(5-2)17(3)14(20)16-12-8-9(13(18)19)6-7-11(12)15/h6-8,10H,4-5H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid?
4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61200648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).