2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one

C17H27N3O2 — CID 126934542

IUPAC2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one
SMILESO=c1cccnn1C1CCC(NCC2(O)CCCCC2)CC1
InChIInChI=1S/C17H27N3O2/c21-16-5-4-12-19-20(16)15-8-6-14(7-9-15)18-13-17(22)10-2-1-3-11-17/h4-5,12,14-15,18,22H,1-3,6-11,13H2
InChIKeyKTKGHEUKNKMTBR-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.01
Rot. Bonds4

About 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one

2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one (PubChem CID 126934542) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one
PubChem CID126934542
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one
SMILESO=c1cccnn1C1CCC(NCC2(O)CCCCC2)CC1
InChIInChI=1S/C17H27N3O2/c21-16-5-4-12-19-20(16)15-8-6-14(7-9-15)18-13-17(22)10-2-1-3-11-17/h4-5,12,14-15,18,22H,1-3,6-11,13H2
InChIKeyKTKGHEUKNKMTBR-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one?
The IUPAC name of 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one (CID 126934542) is 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one?
The canonical SMILES for 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one is O=c1cccnn1C1CCC(NCC2(O)CCCCC2)CC1.
What is the InChIKey of 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one?
The InChIKey is KTKGHEUKNKMTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c21-16-5-4-12-19-20(16)15-8-6-14(7-9-15)18-13-17(22)10-2-1-3-11-17/h4-5,12,14-15,18,22H,1-3,6-11,13H2.
What are the key properties of 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one?
2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one has a molecular weight of 305.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]pyridazin-3-one is sourced from PubChem (CID 126934542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).