methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid

C18H19N3O7 — CID 15944793

IUPACmethyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid
SMILESCOC(=O)c1ccc(NC(=O)CNCc2ccncc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H17N3O3.C2H2O4/c1-22-16(21)13-2-4-14(5-3-13)19-15(20)11-18-10-12-6-8-17-9-7-12;3-1(4)2(5)6/h2-9,18H,10-11H2,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyQZWDNOPUFVBYPK-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.75
Rot. Bonds6

About methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid

methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid (PubChem CID 15944793) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid.

Molecular Properties

Compound Namemethyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid
PubChem CID15944793
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Namemethyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid
SMILESCOC(=O)c1ccc(NC(=O)CNCc2ccncc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H17N3O3.C2H2O4/c1-22-16(21)13-2-4-14(5-3-13)19-15(20)11-18-10-12-6-8-17-9-7-12;3-1(4)2(5)6/h2-9,18H,10-11H2,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyQZWDNOPUFVBYPK-UHFFFAOYSA-N
XLogP0.75
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 17066841
N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999660
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
N-(4-phenylmethoxyphenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999707
methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
CID 82358503
N-(3,4-difluorophenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 47107068
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-4-ylmethylamino)acetamide
CID 108999704
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873631
methyl 4-(pyridine-4-carbonylamino)benzoate;hydrochloride
CID 110756565
oxalic acid;N-phenyl-2-(pyridin-3-ylmethylamino)acetamide
CID 175652905
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999711
methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate
CID 109021898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid?
The IUPAC name of methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid (CID 15944793) is methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid.
What is the SMILES notation for methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid?
The canonical SMILES for methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid is COC(=O)c1ccc(NC(=O)CNCc2ccncc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid?
The InChIKey is QZWDNOPUFVBYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3.C2H2O4/c1-22-16(21)13-2-4-14(5-3-13)19-15(20)11-18-10-12-6-8-17-9-7-12;3-1(4)2(5)6/h2-9,18H,10-11H2,1H3,(H,19,20);(H,3,4)(H,5,6).
What are the key properties of methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid?
methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid has a molecular weight of 389.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid is sourced from PubChem (CID 15944793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).