[2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate

C18H19N3O4 — CID 54206800

IUPAC[2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(C(C)=O)c1cccc(NCc2cccnc2)c1
InChIInChI=1S/C18H19N3O4/c1-13(22)21(18(24)12-25-14(2)23)17-7-3-6-16(9-17)20-11-15-5-4-8-19-10-15/h3-10,20H,11-12H2,1-2H3
InChIKeyPTBBVHATPDKKNL-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.14
Rot. Bonds6

About [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate

[2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate (PubChem CID 54206800) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate
PubChem CID54206800
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(C(C)=O)c1cccc(NCc2cccnc2)c1
InChIInChI=1S/C18H19N3O4/c1-13(22)21(18(24)12-25-14(2)23)17-7-3-6-16(9-17)20-11-15-5-4-8-19-10-15/h3-10,20H,11-12H2,1-2H3
InChIKeyPTBBVHATPDKKNL-UHFFFAOYSA-N
XLogP2.14
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-amino-4-(pyridin-3-ylmethylamino)phenyl] acetate
CID 57138874
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
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CID 43425856
methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate
CID 66008856
N-(3-acetamidophenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213194
2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one
CID 95463721
2-ethoxy-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
CID 55232938
N-(3-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213141
3-(1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline
CID 28713579
3-N,3-N-dimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,3-diamine
CID 115376077
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylaniline
CID 43732990

Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate (CID 54206800) is [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N(C(C)=O)c1cccc(NCc2cccnc2)c1.
What is the InChIKey of [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate?
The InChIKey is PTBBVHATPDKKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-13(22)21(18(24)12-25-14(2)23)17-7-3-6-16(9-17)20-11-15-5-4-8-19-10-15/h3-10,20H,11-12H2,1-2H3.
What are the key properties of [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate?
[2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate has a molecular weight of 341.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-acetyl-3-(pyridin-3-ylmethylamino)anilino]-2-oxoethyl] acetate is sourced from PubChem (CID 54206800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).