4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid

C13H16Cl2N2O3 — CID 82831104

IUPAC4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
SMILESCCCCN(C)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-3-4-5-17(2)13(20)16-11-9(14)6-8(12(18)19)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyROFLPQMYIPKUIQ-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.96
Rot. Bonds5

About 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid

4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid (PubChem CID 82831104) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
PubChem CID82831104
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
SMILESCCCCN(C)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-3-4-5-17(2)13(20)16-11-9(14)6-8(12(18)19)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyROFLPQMYIPKUIQ-UHFFFAOYSA-N
XLogP3.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 82833257
3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197209
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 82811073
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
CID 83087788
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid (CID 82831104) is 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid is CCCCN(C)C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid?
The InChIKey is ROFLPQMYIPKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-3-4-5-17(2)13(20)16-11-9(14)6-8(12(18)19)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid?
4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 82831104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).