2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid

C15H21ClN2O3 — CID 63925729

IUPAC2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CCC(C)NC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-9(2)7-8-10(3)17-15(21)18-12-6-4-5-11(16)13(12)14(19)20/h4-6,9-10H,7-8H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyXCOMGRKKIMPYSM-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.98
Rot. Bonds6

About 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid

2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid (PubChem CID 63925729) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
PubChem CID63925729
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CCC(C)NC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-9(2)7-8-10(3)17-15(21)18-12-6-4-5-11(16)13(12)14(19)20/h4-6,9-10H,7-8H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyXCOMGRKKIMPYSM-UHFFFAOYSA-N
XLogP3.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 63723969
2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63724324
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63924927
2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
CID 113478026
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
2-chloro-6-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 63722971
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-chloro-6-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63723631
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
CID 82939627
2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63724489
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid (CID 63925729) is 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid is CC(C)CCC(C)NC(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is XCOMGRKKIMPYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9(2)7-8-10(3)17-15(21)18-12-6-4-5-11(16)13(12)14(19)20/h4-6,9-10H,7-8H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63925729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).