3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid

C13H16Cl2N2O3 — CID 82832906

IUPAC3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
SMILESCC(C)(C)CNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-13(2,3)6-16-12(20)17-10-8(14)4-7(11(18)19)5-9(10)15/h4-5H,6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyQUKRCQONQBONKN-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.86
Rot. Bonds3

About 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid

3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid (PubChem CID 82832906) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
PubChem CID82832906
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
SMILESCC(C)(C)CNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-13(2,3)6-16-12(20)17-10-8(14)4-7(11(18)19)5-9(10)15/h4-5H,6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyQUKRCQONQBONKN-UHFFFAOYSA-N
XLogP3.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 82831031
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445
3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
CID 82811622
3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 82811352
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 82812211
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
1-(2,6-dichloro-4-pyridinyl)-3-(2,2-dimethylpropyl)urea
CID 3334916
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 82840614
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
CID 82830625
3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid
CID 82811633

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid (CID 82832906) is 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid is CC(C)(C)CNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid?
The InChIKey is QUKRCQONQBONKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-13(2,3)6-16-12(20)17-10-8(14)4-7(11(18)19)5-9(10)15/h4-5H,6H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82832906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).