2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid

C13H17ClN2O4 — CID 104763977

IUPAC2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCOC(C)(C)CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O4/c1-13(2,20-3)7-15-12(19)16-8-4-5-10(14)9(6-8)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyKAPVJSYKFIJQNV-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.58
Rot. Bonds5

About 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid

2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid (PubChem CID 104763977) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
PubChem CID104763977
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCOC(C)(C)CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O4/c1-13(2,20-3)7-15-12(19)16-8-4-5-10(14)9(6-8)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyKAPVJSYKFIJQNV-UHFFFAOYSA-N
XLogP2.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301290
2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106294793
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763906
2-methoxy-4-(2,2,2-trifluoroethylcarbamoylamino)benzoic acid
CID 107208858
2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303931
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943463
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid (CID 104763977) is 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid is COC(C)(C)CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The InChIKey is KAPVJSYKFIJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-13(2,20-3)7-15-12(19)16-8-4-5-10(14)9(6-8)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 104763977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).