1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate

C20H20N2O — CID 86062422

IUPAC1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate
SMILES[H]/N=C(/OC(C#Cc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C20H20N2O/c21-20(22-15-7-8-16-22)23-19(18-11-5-2-6-12-18)14-13-17-9-3-1-4-10-17/h1-6,9-12,19,21H,7-8,15-16H2/b21-20+
InChIKeyHINLRHPJKDURIG-QZQOTICOSA-N
MW304.39 g/mol
LogP3.83
Rot. Bonds2

About 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate

1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate (PubChem CID 86062422) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate.

Molecular Properties

Compound Name1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate
PubChem CID86062422
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate
SMILES[H]/N=C(/OC(C#Cc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C20H20N2O/c21-20(22-15-7-8-16-22)23-19(18-11-5-2-6-12-18)14-13-17-9-3-1-4-10-17/h1-6,9-12,19,21H,7-8,15-16H2/b21-20+
InChIKeyHINLRHPJKDURIG-QZQOTICOSA-N
XLogP3.83
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
1-phenyl-3-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol
CID 69128866
(E)-N-(1,3-diphenylprop-2-ynoxy)-2-methylprop-2-en-1-imine
CID 135073383
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine
CID 3360864
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine
CID 66153926
1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine
CID 142730752
[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate
CID 175039953
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-cyanobenzoate
CID 7705295
1-[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]piperidine
CID 102298173
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-cyanobenzoate
CID 7705315

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate?
The IUPAC name of 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate (CID 86062422) is 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate.
What is the SMILES notation for 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate?
The canonical SMILES for 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate is [H]/N=C(/OC(C#Cc1ccccc1)c1ccccc1)N1CCCC1.
What is the InChIKey of 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate?
The InChIKey is HINLRHPJKDURIG-QZQOTICOSA-N. The full InChI is InChI=1S/C20H20N2O/c21-20(22-15-7-8-16-22)23-19(18-11-5-2-6-12-18)14-13-17-9-3-1-4-10-17/h1-6,9-12,19,21H,7-8,15-16H2/b21-20+.
What are the key properties of 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate?
1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate has a molecular weight of 304.39 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylprop-2-ynyl pyrrolidine-1-carboximidate is sourced from PubChem (CID 86062422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).