methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate

C17H19N3O3 — CID 143338783

IUPACmethyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate
SMILESCOC(=O)CN(C)c1cccnc1N(C=O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O3/c1-13-6-8-14(9-7-13)20(12-21)17-15(5-4-10-18-17)19(2)11-16(22)23-3/h4-10,12H,11H2,1-3H3
InChIKeyTYRHXNUHLBZAMJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.29
Rot. Bonds6

About methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate

methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate (PubChem CID 143338783) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate
PubChem CID143338783
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate
SMILESCOC(=O)CN(C)c1cccnc1N(C=O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O3/c1-13-6-8-14(9-7-13)20(12-21)17-15(5-4-10-18-17)19(2)11-16(22)23-3/h4-10,12H,11H2,1-3H3
InChIKeyTYRHXNUHLBZAMJ-UHFFFAOYSA-N
XLogP2.29
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate (CID 143338783) is methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate is COC(=O)CN(C)c1cccnc1N(C=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate?
The InChIKey is TYRHXNUHLBZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-6-8-14(9-7-13)20(12-21)17-15(5-4-10-18-17)19(2)11-16(22)23-3/h4-10,12H,11H2,1-3H3.
What are the key properties of methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate?
methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate has a molecular weight of 313.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(N-formyl-4-methylanilino)-3-pyridinyl]-methylamino]acetate is sourced from PubChem (CID 143338783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).