methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate

C22H22N4O3 — CID 109164647

IUPACmethyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(N(C)C)cc3)nc2)cc1
InChIInChI=1S/C22H22N4O3/c1-26(2)19-11-9-17(10-12-19)24-20-13-6-16(14-23-20)21(27)25-18-7-4-15(5-8-18)22(28)29-3/h4-14H,1-3H3,(H,23,24)(H,25,27)
InChIKeyLUXDMDUUXGPNRL-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.93
Rot. Bonds6

About methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate

methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate (PubChem CID 109164647) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate
PubChem CID109164647
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(N(C)C)cc3)nc2)cc1
InChIInChI=1S/C22H22N4O3/c1-26(2)19-11-9-17(10-12-19)24-20-13-6-16(14-23-20)21(27)25-18-7-4-15(5-8-18)22(28)29-3/h4-14H,1-3H3,(H,23,24)(H,25,27)
InChIKeyLUXDMDUUXGPNRL-UHFFFAOYSA-N
XLogP3.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[4-(dimethylamino)anilino]-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109164189
N-(3,4-dimethoxyphenyl)-6-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 109164382
N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 109164675
methyl 4-[[5-[(4-cyanophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164642
methyl 4-[[5-[(4-ethoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164188
methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162688
methyl 4-[[6-(3,4-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162644
6-[4-(dimethylamino)anilino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153070
N-[4-(dimethylamino)phenyl]-6-(2-fluoroanilino)pyridine-3-carboxamide
CID 109163195
methyl 4-[[6-(3-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163419
2-N,5-N-bis[4-(dimethylamino)phenyl]pyridine-2,5-dicarboxamide
CID 4165025
methyl 4-[[6-(2-methoxyanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate (CID 109164647) is methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(N(C)C)cc3)nc2)cc1.
What is the InChIKey of methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is LUXDMDUUXGPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26(2)19-11-9-17(10-12-19)24-20-13-6-16(14-23-20)21(27)25-18-7-4-15(5-8-18)22(28)29-3/h4-14H,1-3H3,(H,23,24)(H,25,27).
What are the key properties of methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109164647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).