[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate

C16H16ClN3O3 — CID 16525813

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H16ClN3O3/c1-10(15(21)20-14-8-7-11(17)9-19-14)23-16(22)12-5-3-4-6-13(12)18-2/h3-10,18H,1-2H3,(H,19,20,21)
InChIKeyOLBHDJKCJPNBIL-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.96
Rot. Bonds5

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate (PubChem CID 16525813) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate
PubChem CID16525813
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H16ClN3O3/c1-10(15(21)20-14-8-7-11(17)9-19-14)23-16(22)12-5-3-4-6-13(12)18-2/h3-10,18H,1-2H3,(H,19,20,21)
InChIKeyOLBHDJKCJPNBIL-UHFFFAOYSA-N
XLogP2.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate (CID 16525813) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The InChIKey is OLBHDJKCJPNBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-10(15(21)20-14-8-7-11(17)9-19-14)23-16(22)12-5-3-4-6-13(12)18-2/h3-10,18H,1-2H3,(H,19,20,21).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate has a molecular weight of 333.78 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 16525813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).