3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C18H25N3O2 — CID 174590208

IUPAC3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILES[H]/N=C(/CCCOc1ccc(C2=NNC(=O)CC2)cc1)[C@H](C)CC
InChIInChI=1S/C18H25N3O2/c1-3-13(2)16(19)5-4-12-23-15-8-6-14(7-9-15)17-10-11-18(22)21-20-17/h6-9,13,19H,3-5,10-12H2,1-2H3,(H,21,22)/b19-16-/t13-/m1/s1
InChIKeyYMLJMMWWLOVYKH-KMJMQOOCSA-N
MW315.42 g/mol
LogP3.53
Rot. Bonds8

About 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 174590208) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID174590208
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILES[H]/N=C(/CCCOc1ccc(C2=NNC(=O)CC2)cc1)[C@H](C)CC
InChIInChI=1S/C18H25N3O2/c1-3-13(2)16(19)5-4-12-23-15-8-6-14(7-9-15)17-10-11-18(22)21-20-17/h6-9,13,19H,3-5,10-12H2,1-2H3,(H,21,22)/b19-16-/t13-/m1/s1
InChIKeyYMLJMMWWLOVYKH-KMJMQOOCSA-N
XLogP3.53
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 174590208) is 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is [H]/N=C(/CCCOc1ccc(C2=NNC(=O)CC2)cc1)[C@H](C)CC.
What is the InChIKey of 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is YMLJMMWWLOVYKH-KMJMQOOCSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-13(2)16(19)5-4-12-23-15-8-6-14(7-9-15)17-10-11-18(22)21-20-17/h6-9,13,19H,3-5,10-12H2,1-2H3,(H,21,22)/b19-16-/t13-/m1/s1.
What are the key properties of 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 315.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 174590208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).