methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate

C22H21N3O3 — CID 109162688

IUPACmethyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(Nc3cc(C)cc(C)c3)nc2)cc1
InChIInChI=1S/C22H21N3O3/c1-14-10-15(2)12-19(11-14)24-20-9-6-17(13-23-20)21(26)25-18-7-4-16(5-8-18)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKeyKPIPXKJWTLSPND-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.48
Rot. Bonds5

About methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate

methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109162688) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109162688
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(Nc3cc(C)cc(C)c3)nc2)cc1
InChIInChI=1S/C22H21N3O3/c1-14-10-15(2)12-19(11-14)24-20-9-6-17(13-23-20)21(26)25-18-7-4-16(5-8-18)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKeyKPIPXKJWTLSPND-UHFFFAOYSA-N
XLogP4.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[6-(3,4-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162644
6-(4-acetylanilino)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 109162705
N-[6-(3,5-dimethylanilino)-3-pyridinyl]-4-methylbenzamide
CID 113017060
methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate
CID 109164647
methyl 4-[[6-(3-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163419
methyl 3-[[6-(4-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162269
methyl 4-[[5-[(4-cyanophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164642
methyl 4-[[5-[(4-ethoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164188
N-(3-acetamidophenyl)-6-(3,5-dimethylanilino)pyridine-3-carboxamide
CID 109162684
methyl 4-[[6-(5-chloro-2-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163584
methyl 4-[(6-methylpyridine-3-carbonyl)amino]benzoate
CID 18148097
methyl 4-[[6-(2-methoxyanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate (CID 109162688) is methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(Nc3cc(C)cc(C)c3)nc2)cc1.
What is the InChIKey of methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is KPIPXKJWTLSPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-10-15(2)12-19(11-14)24-20-9-6-17(13-23-20)21(26)25-18-7-4-16(5-8-18)22(27)28-3/h4-13H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109162688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).