4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid

C17H22Cl2N2O3 — CID 1158591

IUPAC4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid
SMILESCC1(C)CC(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)CC(C)(C)N1
InChIInChI=1S/C17H22Cl2N2O3/c1-16(2)7-9(8-17(3,4)21-16)20-14(22)10-5-12(18)13(19)6-11(10)15(23)24/h5-6,9,21H,7-8H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyXNAGNGGNPZOOBP-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.73
Rot. Bonds3

About 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid

4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid (PubChem CID 1158591) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid
PubChem CID1158591
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Name4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid
SMILESCC1(C)CC(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)CC(C)(C)N1
InChIInChI=1S/C17H22Cl2N2O3/c1-16(2)7-9(8-17(3,4)21-16)20-14(22)10-5-12(18)13(19)6-11(10)15(23)24/h5-6,9,21H,7-8H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyXNAGNGGNPZOOBP-UHFFFAOYSA-N
XLogP3.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid?
The IUPAC name of 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid (CID 1158591) is 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid is CC1(C)CC(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)CC(C)(C)N1.
What is the InChIKey of 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid?
The InChIKey is XNAGNGGNPZOOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-16(2)7-9(8-17(3,4)21-16)20-14(22)10-5-12(18)13(19)6-11(10)15(23)24/h5-6,9,21H,7-8H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid?
4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid has a molecular weight of 373.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 1158591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).