3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one

C20H29N3O2 — CID 174590200

IUPAC3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
SMILES[H]/N=C(/CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1)[C@H](C)CC
InChIInChI=1S/C20H29N3O2/c1-5-14(2)17(21)7-6-12-25-16-10-8-15(9-11-16)18-13-20(3,4)19(24)23-22-18/h8-11,14,21H,5-7,12-13H2,1-4H3,(H,23,24)/b21-17-/t14-/m1/s1
InChIKeyWICDFPOSAAEVTP-GICLCMKGSA-N
MW343.47 g/mol
LogP4.16
Rot. Bonds8

About 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one

3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one (PubChem CID 174590200) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one.

Molecular Properties

Compound Name3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
PubChem CID174590200
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
SMILES[H]/N=C(/CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1)[C@H](C)CC
InChIInChI=1S/C20H29N3O2/c1-5-14(2)17(21)7-6-12-25-16-10-8-15(9-11-16)18-13-20(3,4)19(24)23-22-18/h8-11,14,21H,5-7,12-13H2,1-4H3,(H,23,24)/b21-17-/t14-/m1/s1
InChIKeyWICDFPOSAAEVTP-GICLCMKGSA-N
XLogP4.16
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.16
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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Related Compounds

3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 174590208
4-(4-ethoxyphenoxy)butanimidamide
CID 24707603
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 70044554
3-[4-(2-aminoethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 14441866
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
3-(4-methoxyphenyl)-1,4-dihydropyrazol-5-one
CID 605366
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one?
The IUPAC name of 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one (CID 174590200) is 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one.
What is the SMILES notation for 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one?
The canonical SMILES for 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one is [H]/N=C(/CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1)[C@H](C)CC.
What is the InChIKey of 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one?
The InChIKey is WICDFPOSAAEVTP-GICLCMKGSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-5-14(2)17(21)7-6-12-25-16-10-8-15(9-11-16)18-13-20(3,4)19(24)23-22-18/h8-11,14,21H,5-7,12-13H2,1-4H3,(H,23,24)/b21-17-/t14-/m1/s1.
What are the key properties of 3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one?
3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one has a molecular weight of 343.47 g/mol, XLogP of 4.16, 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]-5,5-dimethyl-1,4-dihydropyridazin-6-one is sourced from PubChem (CID 174590200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).