1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone

C18H19ClN4O2 — CID 109231098

IUPAC1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(Nc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C18H19ClN4O2/c1-13(24)22-6-8-23(9-7-22)18(25)14-10-17(12-20-11-14)21-16-4-2-15(19)3-5-16/h2-5,10-12,21H,6-9H2,1H3
InChIKeyKXTFBJYPFKULJN-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109231098) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID109231098
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(Nc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C18H19ClN4O2/c1-13(24)22-6-8-23(9-7-22)18(25)14-10-17(12-20-11-14)21-16-4-2-15(19)3-5-16/h2-5,10-12,21H,6-9H2,1H3
InChIKeyKXTFBJYPFKULJN-UHFFFAOYSA-N
XLogP2.78
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231128
[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238703
1-[4-[5-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231029
N-[4-[[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109230186
N-[4-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109225638
[5-(3,4-dichloroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230218
[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230234
[5-(3-chloro-4-methylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225614
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
CID 109230198
4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230809
[5-(3,4-dichloroanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226426
[5-(3,4-difluoroanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225687

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone (CID 109231098) is 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cncc(Nc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is KXTFBJYPFKULJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-13(24)22-6-8-23(9-7-22)18(25)14-10-17(12-20-11-14)21-16-4-2-15(19)3-5-16/h2-5,10-12,21H,6-9H2,1H3.
What are the key properties of 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 358.83 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109231098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).