ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile

C23H37N5O3 — CID 170613697

IUPACethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
SMILESC#Cc1ccc(CNC=O)cc1.CC.CC(C)(CC#N)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C11H18N2O2.C10H9NO.C2H6.H4N2/c1-11(2,4-5-12)7-10(15)13-6-3-9(14)8-13;1-2-9-3-5-10(6-4-9)7-11-8-12;2*1-2/h9,14H,3-4,6-8H2,1-2H3;1,3-6,8H,7H2,(H,11,12);1-2H3;1-2H2
InChIKeyWWBTWCZDBFROPA-UHFFFAOYSA-N
MW431.58 g/mol
LogP1.67
Rot. Bonds6

About ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile

ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile (PubChem CID 170613697) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile.

Molecular Properties

Compound Nameethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
PubChem CID170613697
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Nameethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
SMILESC#Cc1ccc(CNC=O)cc1.CC.CC(C)(CC#N)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C11H18N2O2.C10H9NO.C2H6.H4N2/c1-11(2,4-5-12)7-10(15)13-6-3-9(14)8-13;1-2-9-3-5-10(6-4-9)7-11-8-12;2*1-2/h9,14H,3-4,6-8H2,1-2H3;1,3-6,8H,7H2,(H,11,12);1-2H3;1-2H2
InChIKeyWWBTWCZDBFROPA-UHFFFAOYSA-N
XLogP1.67
TPSA145.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.67
H-Bond Donors ≤ 54
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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Related Compounds

N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide
CID 170613108
1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide
CID 170612982
N-[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 170613273
N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 170613704
azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide
CID 166459667
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide
CID 170613167
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688
N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 166458301
butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine
CID 166458607
butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 155719113

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile?
The IUPAC name of ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile (CID 170613697) is ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile.
What is the SMILES notation for ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile?
The canonical SMILES for ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile is C#Cc1ccc(CNC=O)cc1.CC.CC(C)(CC#N)CC(=O)N1CCC(O)C1.NN.
What is the InChIKey of ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile?
The InChIKey is WWBTWCZDBFROPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.C10H9NO.C2H6.H4N2/c1-11(2,4-5-12)7-10(15)13-6-3-9(14)8-13;1-2-9-3-5-10(6-4-9)7-11-8-12;2*1-2/h9,14H,3-4,6-8H2,1-2H3;1,3-6,8H,7H2,(H,11,12);1-2H3;1-2H2.
What are the key properties of ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile?
ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile has a molecular weight of 431.58 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile is sourced from PubChem (CID 170613697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).