2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid

C15H19ClN2O3 — CID 107400209

IUPAC2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCN(CC1CCC1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H19ClN2O3/c1-2-18(9-10-4-3-5-10)15(21)17-11-6-7-13(16)12(8-11)14(19)20/h6-8,10H,2-5,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyMCGRJTYMANDKNG-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.69
Rot. Bonds5

About 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid

2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid (PubChem CID 107400209) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
PubChem CID107400209
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCN(CC1CCC1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H19ClN2O3/c1-2-18(9-10-4-3-5-10)15(21)17-11-6-7-13(16)12(8-11)14(19)20/h6-8,10H,2-5,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyMCGRJTYMANDKNG-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 107400253
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107400204
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 107400010
3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
CID 107400737
2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 63956066
2-chloro-5-[cyclobutylmethyl(ethyl)sulfamoyl]benzoic acid
CID 107397553
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 62854589
4-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-3-fluorobenzoic acid
CID 107400146
3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 107400276
2-chloro-4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 61399303
2-[cyclobutylmethyl(ethyl)carbamoyl]benzoic acid
CID 107397528
2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-5-iodobenzoic acid
CID 63955052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid (CID 107400209) is 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid is CCN(CC1CCC1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid?
The InChIKey is MCGRJTYMANDKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-2-18(9-10-4-3-5-10)15(21)17-11-6-7-13(16)12(8-11)14(19)20/h6-8,10H,2-5,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid?
2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid has a molecular weight of 310.78 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107400209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).