3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid

C13H16Cl2N2O3 — CID 82831031

IUPAC3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
SMILESCC(C)CCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)3-4-16-13(20)17-11-9(14)5-8(12(18)19)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyPJQFFXUQIQOSKV-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.86
Rot. Bonds5

About 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid

3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid (PubChem CID 82831031) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
PubChem CID82831031
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
SMILESCC(C)CCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)3-4-16-13(20)17-11-9(14)5-8(12(18)19)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyPJQFFXUQIQOSKV-UHFFFAOYSA-N
XLogP3.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 82840614
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
CID 82830625
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
4-[[(2R)-2-aminopropanoyl]amino]-3,5-dichlorobenzoic acid
CID 82830134
1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea
CID 127574183
3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid
CID 82811633
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
1,3-bis(3-methylbutyl)urea
CID 22563958

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid (CID 82831031) is 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid is CC(C)CCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid?
The InChIKey is PJQFFXUQIQOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(2)3-4-16-13(20)17-11-9(14)5-8(12(18)19)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82831031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).