[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate

C18H19ClN2O3 — CID 16504394

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate
SMILESCC(OC(=O)CC(C)c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H19ClN2O3/c1-12(14-6-4-3-5-7-14)10-17(22)24-13(2)18(23)21-16-9-8-15(19)11-20-16/h3-9,11-13H,10H2,1-2H3,(H,20,21,23)
InChIKeyQCNMWGQTIURRLE-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.80
Rot. Bonds6

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate (PubChem CID 16504394) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate
PubChem CID16504394
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate
SMILESCC(OC(=O)CC(C)c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H19ClN2O3/c1-12(14-6-4-3-5-7-14)10-17(22)24-13(2)18(23)21-16-9-8-15(19)11-20-16/h3-9,11-13H,10H2,1-2H3,(H,20,21,23)
InChIKeyQCNMWGQTIURRLE-UHFFFAOYSA-N
XLogP3.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate (CID 16504394) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate is CC(OC(=O)CC(C)c1ccccc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate?
The InChIKey is QCNMWGQTIURRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(14-6-4-3-5-7-14)10-17(22)24-13(2)18(23)21-16-9-8-15(19)11-20-16/h3-9,11-13H,10H2,1-2H3,(H,20,21,23).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate has a molecular weight of 346.81 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-phenylbutanoate is sourced from PubChem (CID 16504394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).