3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine

C23H38F2N4O2 — CID 166458607

IUPAC3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine
SMILESC#Cc1cc(F)c(CNC=O)cc1F.CC.CC1CCN(C(=O)CC(C)(C)C)C1.NN
InChIInChI=1S/C11H21NO.C10H7F2NO.C2H6.H4N2/c1-9-5-6-12(8-9)10(13)7-11(2,3)4;1-2-7-3-10(12)8(4-9(7)11)5-13-6-14;2*1-2/h9H,5-8H2,1-4H3;1,3-4,6H,5H2,(H,13,14);1-2H3;1-2H2
InChIKeyBRBMZTLVRCOVGG-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.33
Rot. Bonds4

About 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine

3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine (PubChem CID 166458607) has the molecular formula C23H38F2N4O2 and a molecular weight of 440.58 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine
PubChem CID166458607
Molecular FormulaC23H38F2N4O2
Molecular Weight440.58 g/mol
Exact Mass440.30
IUPAC Name3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine
SMILESC#Cc1cc(F)c(CNC=O)cc1F.CC.CC1CCN(C(=O)CC(C)(C)C)C1.NN
InChIInChI=1S/C11H21NO.C10H7F2NO.C2H6.H4N2/c1-9-5-6-12(8-9)10(13)7-11(2,3)4;1-2-7-3-10(12)8(4-9(7)11)5-13-6-14;2*1-2/h9H,5-8H2,1-4H3;1,3-4,6H,5H2,(H,13,14);1-2H3;1-2H2
InChIKeyBRBMZTLVRCOVGG-UHFFFAOYSA-N
XLogP3.33
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 170613704
ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
CID 170613697
N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide
CID 170613108
N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 170613273
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide
CID 170613167
azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide
CID 166459667
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
ethane;ethenamine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 157028597
N-(2-aminoethyl)-1-(3,3-dimethylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119479684
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 114960628

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine?
The IUPAC name of 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine (CID 166458607) is 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine?
The canonical SMILES for 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine is C#Cc1cc(F)c(CNC=O)cc1F.CC.CC1CCN(C(=O)CC(C)(C)C)C1.NN.
What is the InChIKey of 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine?
The InChIKey is BRBMZTLVRCOVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.C10H7F2NO.C2H6.H4N2/c1-9-5-6-12(8-9)10(13)7-11(2,3)4;1-2-7-3-10(12)8(4-9(7)11)5-13-6-14;2*1-2/h9H,5-8H2,1-4H3;1,3-4,6H,5H2,(H,13,14);1-2H3;1-2H2.
What are the key properties of 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine?
3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine has a molecular weight of 440.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine is sourced from PubChem (CID 166458607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).