2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

C13H16ClN3O4 — CID 63724324

IUPAC2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCCNC(=O)C(C)NC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-3-15-11(18)7(2)16-13(21)17-9-6-4-5-8(14)10(9)12(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMFCXVKYKPTUZSU-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.68
Rot. Bonds5

About 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (PubChem CID 63724324) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
PubChem CID63724324
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCCNC(=O)C(C)NC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-3-15-11(18)7(2)16-13(21)17-9-6-4-5-8(14)10(9)12(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMFCXVKYKPTUZSU-UHFFFAOYSA-N
XLogP1.68
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925729
2-chloro-6-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 63723969
2-chloro-6-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63723631
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid
CID 63723802
(2S)-2-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N-propylpropanamide
CID 94194163
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-hydroxybenzoic acid
CID 61478806
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
2-chloro-6-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 104553093
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61479101

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (CID 63724324) is 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is CCNC(=O)C(C)NC(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is MFCXVKYKPTUZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-3-15-11(18)7(2)16-13(21)17-9-6-4-5-8(14)10(9)12(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 63724324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).