N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C23H38N4O4 — CID 170613273

IUPACN-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESC#Cc1ccc(C(NC=O)C(C)(C)O)cc1.CC(C)(C)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C13H15NO2.C10H19NO2.H4N2/c1-4-10-5-7-11(8-6-10)12(14-9-15)13(2,3)16;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h1,5-9,12,16H,2-3H3,(H,14,15);8,12H,4-7H2,1-3H3;1-2H2
InChIKeyZOEIXZWNRKWELR-UHFFFAOYSA-N
MW434.58 g/mol
LogP1.06
Rot. Bonds5

About N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 170613273) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound NameN-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID170613273
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC NameN-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESC#Cc1ccc(C(NC=O)C(C)(C)O)cc1.CC(C)(C)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C13H15NO2.C10H19NO2.H4N2/c1-4-10-5-7-11(8-6-10)12(14-9-15)13(2,3)16;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h1,5-9,12,16H,2-3H3,(H,14,15);8,12H,4-7H2,1-3H3;1-2H2
InChIKeyZOEIXZWNRKWELR-UHFFFAOYSA-N
XLogP1.06
TPSA141.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 170613273) is N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is C#Cc1ccc(C(NC=O)C(C)(C)O)cc1.CC(C)(C)CC(=O)N1CCC(O)C1.NN.
What is the InChIKey of N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is ZOEIXZWNRKWELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C10H19NO2.H4N2/c1-4-10-5-7-11(8-6-10)12(14-9-15)13(2,3)16;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h1,5-9,12,16H,2-3H3,(H,14,15);8,12H,4-7H2,1-3H3;1-2H2.
What are the key properties of N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 434.58 g/mol, XLogP of 1.06, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 170613273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).