4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol

C22H32N4O3 — CID 164857918

IUPAC4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCN(C)c1cc(C#CC(C)(C)O)ccc1C(/C=N/CC1OCC(C)(C)CO1)=N/N
InChIInChI=1S/C22H32N4O3/c1-21(2)14-28-20(29-15-21)13-24-12-18(25-23)17-8-7-16(9-10-22(3,4)27)11-19(17)26(5)6/h7-8,11-12,20,27H,13-15,23H2,1-6H3/b24-12+,25-18+
InChIKeyKZLQXIOGTDCPEE-OGBUKNLNSA-N
MW400.52 g/mol
LogP2.01
Rot. Bonds5

About 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol

4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 164857918) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID164857918
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCN(C)c1cc(C#CC(C)(C)O)ccc1C(/C=N/CC1OCC(C)(C)CO1)=N/N
InChIInChI=1S/C22H32N4O3/c1-21(2)14-28-20(29-15-21)13-24-12-18(25-23)17-8-7-16(9-10-22(3,4)27)11-19(17)26(5)6/h7-8,11-12,20,27H,13-15,23H2,1-6H3/b24-12+,25-18+
InChIKeyKZLQXIOGTDCPEE-OGBUKNLNSA-N
XLogP2.01
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol (CID 164857918) is 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol is CN(C)c1cc(C#CC(C)(C)O)ccc1C(/C=N/CC1OCC(C)(C)CO1)=N/N.
What is the InChIKey of 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is KZLQXIOGTDCPEE-OGBUKNLNSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-21(2)14-28-20(29-15-21)13-24-12-18(25-23)17-8-7-16(9-10-22(3,4)27)11-19(17)26(5)6/h7-8,11-12,20,27H,13-15,23H2,1-6H3/b24-12+,25-18+.
What are the key properties of 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 400.52 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 164857918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).