[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone

C13H17ClN2O2 — CID 105064486

IUPAC[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
SMILESCOc1cnccc1C(=O)N1CCC(CCl)CC1
InChIInChI=1S/C13H17ClN2O2/c1-18-12-9-15-5-2-11(12)13(17)16-6-3-10(8-14)4-7-16/h2,5,9-10H,3-4,6-8H2,1H3
InChIKeyCUXNXNXTDIQYOD-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.18
Rot. Bonds3

About [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone

[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone (PubChem CID 105064486) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
PubChem CID105064486
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
SMILESCOc1cnccc1C(=O)N1CCC(CCl)CC1
InChIInChI=1S/C13H17ClN2O2/c1-18-12-9-15-5-2-11(12)13(17)16-6-3-10(8-14)4-7-16/h2,5,9-10H,3-4,6-8H2,1H3
InChIKeyCUXNXNXTDIQYOD-UHFFFAOYSA-N
XLogP2.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(ethylamino)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062869
ethyl 1-(3-methoxypyridine-4-carbonyl)piperidine-4-carboxylate
CID 105064219
(3-methoxy-4-pyridinyl)-morpholin-4-ylmethanone
CID 105063802
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062936
[4-(ethylamino)-3-methylpiperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062880
(3,5-dimethylpiperazin-1-yl)-(3-methoxy-4-pyridinyl)methanone
CID 105064090
[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129658
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
4-(3-methoxypyridine-4-carbonyl)piperazin-2-one
CID 105063980
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
3-amino-1-(3-methoxypyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323207
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 102787927

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone?
The IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone (CID 105064486) is [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone?
The canonical SMILES for [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone is COc1cnccc1C(=O)N1CCC(CCl)CC1.
What is the InChIKey of [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone?
The InChIKey is CUXNXNXTDIQYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-12-9-15-5-2-11(12)13(17)16-6-3-10(8-14)4-7-16/h2,5,9-10H,3-4,6-8H2,1H3.
What are the key properties of [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone?
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone has a molecular weight of 268.74 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 105064486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).