methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate

C18H22N4O3 — CID 109167870

IUPACmethyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccnc(NCCN(C)C)c2)c1
InChIInChI=1S/C18H22N4O3/c1-22(2)10-9-20-16-12-13(7-8-19-16)17(23)21-15-6-4-5-14(11-15)18(24)25-3/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyMRRDBAUADFEKBI-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.09
Rot. Bonds7

About methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate

methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate (PubChem CID 109167870) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate
PubChem CID109167870
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccnc(NCCN(C)C)c2)c1
InChIInChI=1S/C18H22N4O3/c1-22(2)10-9-20-16-12-13(7-8-19-16)17(23)21-15-6-4-5-14(11-15)18(24)25-3/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyMRRDBAUADFEKBI-UHFFFAOYSA-N
XLogP2.09
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(dimethylamino)propylamino]-N-(3-methoxyphenyl)pyridine-4-carboxamide
CID 109168403
methyl 3-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053241
N-(3-chloro-4-methoxyphenyl)-2-[2-(dimethylamino)ethylamino]pyridine-4-carboxamide
CID 109167847
methyl 3-[[2-[(4-fluorophenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109170694
methyl 3-[[4-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109045824
methyl 3-[[2-[(2-methoxyphenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109171161
methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyridine-3-carbonyl]amino]benzoate
CID 109104143
methyl 3-[[2-[butyl(methyl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109175597
methyl 3-[[4-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109176715
methyl 3-[[2-(dipropylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109090593
N-(4-acetamidophenyl)-2-[3-(dimethylamino)propylamino]pyridine-4-carboxamide
CID 109168419
N-(3-acetylphenyl)-2-[2-(2-methoxyphenyl)ethylamino]pyridine-4-carboxamide
CID 109172828

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate (CID 109167870) is methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccnc(NCCN(C)C)c2)c1.
What is the InChIKey of methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate?
The InChIKey is MRRDBAUADFEKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-22(2)10-9-20-16-12-13(7-8-19-16)17(23)21-15-6-4-5-14(11-15)18(24)25-3/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)(H,21,23).
What are the key properties of methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate?
methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109167870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).