2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide

C18H20ClN3O2 — CID 174595699

IUPAC2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCCCCc1nccc(C(N)=O)c1C(C)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-3-4-5-14-16(13(18(20)24)7-9-21-14)11(2)17(23)12-6-8-22-15(19)10-12/h6-11H,3-5H2,1-2H3,(H2,20,24)
InChIKeySGMZCKVAYBXFLV-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.56
Rot. Bonds7

About 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide

2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 174595699) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID174595699
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCCCCc1nccc(C(N)=O)c1C(C)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-3-4-5-14-16(13(18(20)24)7-9-21-14)11(2)17(23)12-6-8-22-15(19)10-12/h6-11H,3-5H2,1-2H3,(H2,20,24)
InChIKeySGMZCKVAYBXFLV-UHFFFAOYSA-N
XLogP3.56
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 174595699) is 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide is CCCCc1nccc(C(N)=O)c1C(C)C(=O)c1ccnc(Cl)c1.
What is the InChIKey of 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is SGMZCKVAYBXFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-3-4-5-14-16(13(18(20)24)7-9-21-14)11(2)17(23)12-6-8-22-15(19)10-12/h6-11H,3-5H2,1-2H3,(H2,20,24).
What are the key properties of 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 174595699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).