ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate

C22H21N3O3 — CID 113036371

IUPACethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(NC(=O)c3cccc(C)c3)nc2)cc1
InChIInChI=1S/C22H21N3O3/c1-3-28-22(27)16-7-9-18(10-8-16)24-19-11-12-20(23-14-19)25-21(26)17-6-4-5-15(2)13-17/h4-14,24H,3H2,1-2H3,(H,23,25,26)
InChIKeyKBLJXVXAMZEDFK-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.56
Rot. Bonds6

About ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate

ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate (PubChem CID 113036371) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate
PubChem CID113036371
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(NC(=O)c3cccc(C)c3)nc2)cc1
InChIInChI=1S/C22H21N3O3/c1-3-28-22(27)16-7-9-18(10-8-16)24-19-11-12-20(23-14-19)25-21(26)17-6-4-5-15(2)13-17/h4-14,24H,3H2,1-2H3,(H,23,25,26)
InChIKeyKBLJXVXAMZEDFK-UHFFFAOYSA-N
XLogP4.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031421
N-[5-(3-acetylanilino)-2-pyridinyl]-3-methylbenzamide
CID 113034958
N-[5-(butylamino)-2-pyridinyl]-3-methylbenzamide
CID 113023966
ethyl 2-[(3-methylbenzoyl)amino]pyridine-4-carboxylate
CID 108731954
methyl 4-[(6-benzamido-3-pyridinyl)amino]benzoate
CID 113035384
4-fluoro-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031425
N-[6-(4-ethoxyanilino)pyridazin-3-yl]-3-methylbenzamide
CID 113048466
N-[5-(4-ethoxyanilino)-2-pyridinyl]benzamide
CID 113034337
ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491
N-[5-(3-methylanilino)-2-pyridinyl]pyridine-3-carboxamide
CID 113031450
ethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109200797
ethyl 2-[[6-[(4-chlorobenzoyl)amino]-3-pyridinyl]amino]benzoate
CID 113037011

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate (CID 113036371) is ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccc(NC(=O)c3cccc(C)c3)nc2)cc1.
What is the InChIKey of ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate?
The InChIKey is KBLJXVXAMZEDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-28-22(27)16-7-9-18(10-8-16)24-19-11-12-20(23-14-19)25-21(26)17-6-4-5-15(2)13-17/h4-14,24H,3H2,1-2H3,(H,23,25,26).
What are the key properties of ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate?
ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(3-methylbenzoyl)amino]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 113036371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).