2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

C21H19N3O3 — CID 46847895

IUPAC2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cnc(-c3cccc(C(N)=O)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C21H19N3O3/c1-12-6-7-18(17(8-12)21(26)27)24-16-9-13(2)19(23-11-16)14-4-3-5-15(10-14)20(22)25/h3-11,24H,1-2H3,(H2,22,25)(H,26,27)
InChIKeyKSZWWJUAXPOVGG-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.91
Rot. Bonds5

About 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 46847895) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID46847895
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cnc(-c3cccc(C(N)=O)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C21H19N3O3/c1-12-6-7-18(17(8-12)21(26)27)24-16-9-13(2)19(23-11-16)14-4-3-5-15(10-14)20(22)25/h3-11,24H,1-2H3,(H2,22,25)(H,26,27)
InChIKeyKSZWWJUAXPOVGG-UHFFFAOYSA-N
XLogP3.91
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 46847895) is 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is Cc1ccc(Nc2cnc(-c3cccc(C(N)=O)c3)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is KSZWWJUAXPOVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12-6-7-18(17(8-12)21(26)27)24-16-9-13(2)19(23-11-16)14-4-3-5-15(10-14)20(22)25/h3-11,24H,1-2H3,(H2,22,25)(H,26,27).
What are the key properties of 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 46847895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).