N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide

C23H37N5O4 — CID 170613108

IUPACN-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide
SMILESC#Cc1ccc(CNC=O)cc1.CN(C)C(=O)CC(C)(C)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C13H24N2O3.C10H9NO.H4N2/c1-13(2,7-11(17)14(3)4)8-12(18)15-6-5-10(16)9-15;1-2-9-3-5-10(6-4-9)7-11-8-12;1-2/h10,16H,5-9H2,1-4H3;1,3-6,8H,7H2,(H,11,12);1-2H2
InChIKeyHZAXWIXFTVDBHZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP0.21
Rot. Bonds7

About N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide

N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide (PubChem CID 170613108) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide.

Molecular Properties

Compound NameN-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide
PubChem CID170613108
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC NameN-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide
SMILESC#Cc1ccc(CNC=O)cc1.CN(C)C(=O)CC(C)(C)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C13H24N2O3.C10H9NO.H4N2/c1-13(2,7-11(17)14(3)4)8-12(18)15-6-5-10(16)9-15;1-2-9-3-5-10(6-4-9)7-11-8-12;1-2/h10,16H,5-9H2,1-4H3;1,3-6,8H,7H2,(H,11,12);1-2H2
InChIKeyHZAXWIXFTVDBHZ-UHFFFAOYSA-N
XLogP0.21
TPSA141.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 50.21
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

ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
CID 170613697
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
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
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
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[(4-ethynyl-2,5-difluorophenyl)methyl]formamide;hydrazine
CID 166458607
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 64679140

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide?
The IUPAC name of N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide (CID 170613108) is N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide.
What is the SMILES notation for N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide?
The canonical SMILES for N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide is C#Cc1ccc(CNC=O)cc1.CN(C)C(=O)CC(C)(C)CC(=O)N1CCC(O)C1.NN.
What is the InChIKey of N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide?
The InChIKey is HZAXWIXFTVDBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3.C10H9NO.H4N2/c1-13(2,7-11(17)14(3)4)8-12(18)15-6-5-10(16)9-15;1-2-9-3-5-10(6-4-9)7-11-8-12;1-2/h10,16H,5-9H2,1-4H3;1,3-6,8H,7H2,(H,11,12);1-2H2.
What are the key properties of N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide?
N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide has a molecular weight of 447.58 g/mol, XLogP of 0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide is sourced from PubChem (CID 170613108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).