5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one

C14H23ClN4O — CID 114444353

IUPAC5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one
SMILESCCCCn1ncc(N2CCCC(CN)C2)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O/c1-2-3-7-19-14(20)13(15)12(9-17-19)18-6-4-5-11(8-16)10-18/h9,11H,2-8,10,16H2,1H3
InChIKeyOVOLQSOVOZKIQM-UHFFFAOYSA-N
MW298.82 g/mol
LogP1.87
Rot. Bonds5

About 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one

5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one (PubChem CID 114444353) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one
PubChem CID114444353
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one
SMILESCCCCn1ncc(N2CCCC(CN)C2)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O/c1-2-3-7-19-14(20)13(15)12(9-17-19)18-6-4-5-11(8-16)10-18/h9,11H,2-8,10,16H2,1H3
InChIKeyOVOLQSOVOZKIQM-UHFFFAOYSA-N
XLogP1.87
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(aminomethyl)piperidin-1-yl]-4-chloro-2-propylpyridazin-3-one
CID 114444360
5-(4-amino-3-ethylpiperidin-1-yl)-2-butyl-4-chloropyridazin-3-one
CID 114446592
2-butyl-4-chloro-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445759
5-(3-aminoazetidin-1-yl)-4-chloro-2-propylpyridazin-3-one
CID 114445742
5-(3-aminopiperidin-1-yl)-4-chloro-2-(2-methylpropyl)pyridazin-3-one
CID 114443792
5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444351
2-butyl-4-chloro-5-(cyclopentylmethylamino)pyridazin-3-one
CID 114433066
4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114444352
4-chloro-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444903
4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693
4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 129352579
5-(4-amino-3-ethylpiperidin-1-yl)-4-chloro-2-ethylpyridazin-3-one
CID 114446594

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one (CID 114444353) is 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one is CCCCn1ncc(N2CCCC(CN)C2)c(Cl)c1=O.
What is the InChIKey of 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one?
The InChIKey is OVOLQSOVOZKIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-2-3-7-19-14(20)13(15)12(9-17-19)18-6-4-5-11(8-16)10-18/h9,11H,2-8,10,16H2,1H3.
What are the key properties of 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one?
5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one has a molecular weight of 298.82 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 114444353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).