2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one

C23H24ClN3O — CID 70296244

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C23H24ClN3O/c24-19-8-4-7-18(15-19)23(16-25)13-11-20(12-14-23)27-22(28)10-9-21(26-27)17-5-2-1-3-6-17/h1-10,15,20H,11-14,16,25H2
InChIKeyQQGMAXHFOQLCOJ-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.58
Rot. Bonds4

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one (PubChem CID 70296244) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one
PubChem CID70296244
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C23H24ClN3O/c24-19-8-4-7-18(15-19)23(16-25)13-11-20(12-14-23)27-22(28)10-9-21(26-27)17-5-2-1-3-6-17/h1-10,15,20H,11-14,16,25H2
InChIKeyQQGMAXHFOQLCOJ-UHFFFAOYSA-N
XLogP4.58
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one (CID 70296244) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one is NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)ccc2=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one?
The InChIKey is QQGMAXHFOQLCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O/c24-19-8-4-7-18(15-19)23(16-25)13-11-20(12-14-23)27-22(28)10-9-21(26-27)17-5-2-1-3-6-17/h1-10,15,20H,11-14,16,25H2.
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one has a molecular weight of 393.92 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 70296244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).