2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one

C14H20ClN3O2 — CID 146085937

IUPAC2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCCOc1cccc(N2CCN(C(=O)C(C)Cl)CC2)n1
InChIInChI=1S/C14H20ClN3O2/c1-3-20-13-6-4-5-12(16-13)17-7-9-18(10-8-17)14(19)11(2)15/h4-6,11H,3,7-10H2,1-2H3
InChIKeyXPSRCNRMJMPGQS-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.76
Rot. Bonds4

About 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one

2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one (PubChem CID 146085937) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one
PubChem CID146085937
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCCOc1cccc(N2CCN(C(=O)C(C)Cl)CC2)n1
InChIInChI=1S/C14H20ClN3O2/c1-3-20-13-6-4-5-12(16-13)17-7-9-18(10-8-17)14(19)11(2)15/h4-6,11H,3,7-10H2,1-2H3
InChIKeyXPSRCNRMJMPGQS-UHFFFAOYSA-N
XLogP1.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-chloroethyl)piperidin-1-yl]-6-ethoxypyridine
CID 106838569
3-[[4-(6-ethoxy-2-pyridinyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018993
[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 154738087
[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methanone
CID 154740610
1-[1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]ethanone
CID 63845323
4-(6-ethoxy-2-pyridinyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 136524178
[1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]methanol
CID 55212590
2-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]butan-1-amine
CID 63591436
4-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]pyridine-3-carboxamide
CID 133470597
4-(6-methoxy-2-pyridinyl)piperazine-1-carboxylic acid
CID 91502477
N-[1-[1-(6-ethoxy-2-pyridinyl)piperidin-4-yl]ethyl]propan-1-amine
CID 63854408
(2R)-2-chloro-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 93378573

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one (CID 146085937) is 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one is CCOc1cccc(N2CCN(C(=O)C(C)Cl)CC2)n1.
What is the InChIKey of 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one?
The InChIKey is XPSRCNRMJMPGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-3-20-13-6-4-5-12(16-13)17-7-9-18(10-8-17)14(19)11(2)15/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one?
2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one has a molecular weight of 297.79 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146085937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).