[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate

C16H14ClN3O4 — CID 2636191

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C16H14ClN3O4/c1-10(21)19-13-4-2-3-11(7-13)16(23)24-9-15(22)20-14-6-5-12(17)8-18-14/h2-8H,9H2,1H3,(H,19,21)(H,18,20,22)
InChIKeyIPTNUCZMLOONDQ-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.49
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 2636191) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID2636191
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C16H14ClN3O4/c1-10(21)19-13-4-2-3-11(7-13)16(23)24-9-15(22)20-14-6-5-12(17)8-18-14/h2-8H,9H2,1H3,(H,19,21)(H,18,20,22)
InChIKeyIPTNUCZMLOONDQ-UHFFFAOYSA-N
XLogP2.49
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate (CID 2636191) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is IPTNUCZMLOONDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-10(21)19-13-4-2-3-11(7-13)16(23)24-9-15(22)20-14-6-5-12(17)8-18-14/h2-8H,9H2,1H3,(H,19,21)(H,18,20,22).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 347.76 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 2636191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).