5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid

C13H17ClN2O3 — CID 61186407

IUPAC5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
SMILESCCCCN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O3/c1-3-4-7-16(2)13(19)15-9-5-6-11(14)10(8-9)12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyGPZQLHOJXBCCJE-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.30
Rot. Bonds5

About 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid

5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid (PubChem CID 61186407) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
PubChem CID61186407
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
SMILESCCCCN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O3/c1-3-4-7-16(2)13(19)15-9-5-6-11(14)10(8-9)12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyGPZQLHOJXBCCJE-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
CID 61197673
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914130
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid (CID 61186407) is 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid is CCCCN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid?
The InChIKey is GPZQLHOJXBCCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-4-7-16(2)13(19)15-9-5-6-11(14)10(8-9)12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid?
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 61186407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).