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

C18H22N4O3 — CID 109207394

IUPACmethyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(NCCN(C)C)ccn1
InChIInChI=1S/C18H22N4O3/c1-22(2)11-10-19-13-8-9-20-16(12-13)17(23)21-15-7-5-4-6-14(15)18(24)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyKHCGHSSNNYMPTH-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.09
Rot. Bonds7

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

methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate (PubChem CID 109207394) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate
PubChem CID109207394
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(NCCN(C)C)ccn1
InChIInChI=1S/C18H22N4O3/c1-22(2)11-10-19-13-8-9-20-16(12-13)17(23)21-15-7-5-4-6-14(15)18(24)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyKHCGHSSNNYMPTH-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

methyl 2-[[5-[2-(dimethylamino)ethylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109277408
methyl 2-[[5-[3-(dimethylamino)propylamino]pyridine-2-carbonyl]amino]benzoate
CID 109186207
methyl 2-[[4-(4-fluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220818
4-[2-(dimethylamino)ethylamino]-N-(2,5-dimethylphenyl)pyridine-2-carboxamide
CID 109207345
methyl 2-[[4-(diethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109216568
N-(2,4-difluorophenyl)-4-[2-(dimethylamino)ethylamino]pyridine-2-carboxamide
CID 109207420
4-[3-(dimethylamino)propylamino]-N-(2-phenoxyphenyl)pyridine-2-carboxamide
CID 109208035
N-(4-chlorophenyl)-4-[2-(dimethylamino)ethylamino]pyridine-2-carboxamide
CID 109207365
N-(4-chloro-2-methylphenyl)-4-[2-(dimethylamino)ethylamino]pyridine-2-carboxamide
CID 109207368
4-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109207266
methyl 4-[3-(dimethylamino)propylamino]pyridine-2-carboxylate
CID 66284614
methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate (CID 109207394) is methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(NCCN(C)C)ccn1.
What is the InChIKey of methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate?
The InChIKey is KHCGHSSNNYMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-22(2)11-10-19-13-8-9-20-16(12-13)17(23)21-15-7-5-4-6-14(15)18(24)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,20)(H,21,23).
What are the key properties of methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate?
methyl 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-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 2-[[4-[2-(dimethylamino)ethylamino]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109207394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).