[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone

C14H20ClN3O — CID 106838983

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C(C)Cl)CC2)c(C)nn1
InChIInChI=1S/C14H20ClN3O/c1-9-8-13(11(3)17-16-9)14(19)18-6-4-12(5-7-18)10(2)15/h8,10,12H,4-7H2,1-3H3
InChIKeySZEVQXUNLUJHPX-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.57
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone (PubChem CID 106838983) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
PubChem CID106838983
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C(C)Cl)CC2)c(C)nn1
InChIInChI=1S/C14H20ClN3O/c1-9-8-13(11(3)17-16-9)14(19)18-6-4-12(5-7-18)10(2)15/h8,10,12H,4-7H2,1-3H3
InChIKeySZEVQXUNLUJHPX-UHFFFAOYSA-N
XLogP2.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.57
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

(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 104672469
(3,6-dimethylpyridazin-4-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103879517
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
[4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
CID 114269696
(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 102962420
[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966408
(3,6-dimethylpyridazin-4-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115877445
[2-(1-aminoethyl)morpholin-4-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671724
[4-(1-chloroethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 106838767
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073
(3,6-dimethylpyridazin-4-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 104671172

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone (CID 106838983) is [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2CCC(C(C)Cl)CC2)c(C)nn1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone?
The InChIKey is SZEVQXUNLUJHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-9-8-13(11(3)17-16-9)14(19)18-6-4-12(5-7-18)10(2)15/h8,10,12H,4-7H2,1-3H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone has a molecular weight of 281.79 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone is sourced from PubChem (CID 106838983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).